2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane

C48H54N2O10 — CID 172928930

IUPAC2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane
SMILESC.C.C.C.C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/N=C3C4C=CC=CC4C4C=CC=CC34)c2)cc1
InChIInChI=1S/C44H38N2O10.4CH4/c1-3-40(47)54-27-52-33-18-14-30(15-19-33)43(49)51-24-23-29-13-22-39(56-44(50)31-16-20-34(21-17-31)53-28-55-41(48)4-2)32(25-29)26-45-46-42-37-11-7-5-9-35(37)36-10-6-8-12-38(36)42;;;;/h3-22,25-26,35-38H,1-2,23-24,27-28H2;4*1H4/b45-26+,46-42?;;;;
InChIKeyOBZHJUFEHPULFT-GTYVJQKTSA-N
MW818.96 g/mol
LogP9.49
Rot. Bonds16

About 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane

2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane (PubChem CID 172928930) has the molecular formula C48H54N2O10 and a molecular weight of 818.96 g/mol. Its IUPAC name is 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane.

Molecular Properties

Compound Name2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane
PubChem CID172928930
Molecular FormulaC48H54N2O10
Molecular Weight818.96 g/mol
Exact Mass818.38
IUPAC Name2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane
SMILESC.C.C.C.C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/N=C3C4C=CC=CC4C4C=CC=CC34)c2)cc1
InChIInChI=1S/C44H38N2O10.4CH4/c1-3-40(47)54-27-52-33-18-14-30(15-19-33)43(49)51-24-23-29-13-22-39(56-44(50)31-16-20-34(21-17-31)53-28-55-41(48)4-2)32(25-29)26-45-46-42-37-11-7-5-9-35(37)36-10-6-8-12-38(36)42;;;;/h3-22,25-26,35-38H,1-2,23-24,27-28H2;4*1H4/b45-26+,46-42?;;;;
InChIKeyOBZHJUFEHPULFT-GTYVJQKTSA-N
XLogP9.49
TPSA148.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.96
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane with MolForge

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Related Compounds

[2-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
CID 134223157
2-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]ethyl 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 121338791
[2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 134453369
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
cyclobutane;2-[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-[3-oxo-2-(4-prop-2-enoyloxybutoxymethyl)pent-4-enoxy]benzoyl]oxyphenyl]ethyl 4-propylbenzoate
CID 145123679
2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate
CID 172974840
[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 58309164
2-[3,4-di(prop-2-enoyloxy)phenyl]ethyl 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 121338809
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane
CID 172918766
[3,4-bis(prop-2-enoyloxymethoxy)phenyl] 2-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]benzoate
CID 134170107

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane?
The IUPAC name of 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane (CID 172928930) is 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane.
What is the SMILES notation for 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane?
The canonical SMILES for 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane is C.C.C.C.C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/N=C3C4C=CC=CC4C4C=CC=CC34)c2)cc1.
What is the InChIKey of 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane?
The InChIKey is OBZHJUFEHPULFT-GTYVJQKTSA-N. The full InChI is InChI=1S/C44H38N2O10.4CH4/c1-3-40(47)54-27-52-33-18-14-30(15-19-33)43(49)51-24-23-29-13-22-39(56-44(50)31-16-20-34(21-17-31)53-28-55-41(48)4-2)32(25-29)26-45-46-42-37-11-7-5-9-35(37)36-10-6-8-12-38(36)42;;;;/h3-22,25-26,35-38H,1-2,23-24,27-28H2;4*1H4/b45-26+,46-42?;;;;.
What are the key properties of 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane?
2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane has a molecular weight of 818.96 g/mol, XLogP of 9.49, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(4a,4b,8a,9a-tetrahydrofluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;methane is sourced from PubChem (CID 172928930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).