[4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

C49H46N2O8 — CID 58444464

IUPAC[4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(/C(C)=N/N=C/c4ccc(OC(=O)/C=C/c5ccc(C)cc5)c(OCC)c4)cc3)cc2)cc1
InChIInChI=1S/C49H46N2O8/c1-5-47(52)57-32-8-7-31-56-43-24-13-38(14-25-43)16-29-48(53)58-44-26-22-42(23-27-44)41-20-18-40(19-21-41)36(4)51-50-34-39-15-28-45(46(33-39)55-6-2)59-49(54)30-17-37-11-9-35(3)10-12-37/h5,9-30,33-34H,1,6-8,31-32H2,2-4H3/b29-16+,30-17+,50-34+,51-36+
InChIKeySYRZYHFBSXDXPP-JAPXIVCQSA-N
MW790.91 g/mol
LogP10.03
Rot. Bonds19

About [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

[4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (PubChem CID 58444464) has the molecular formula C49H46N2O8 and a molecular weight of 790.91 g/mol. Its IUPAC name is [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
PubChem CID58444464
Molecular FormulaC49H46N2O8
Molecular Weight790.91 g/mol
Exact Mass790.33
IUPAC Name[4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(/C(C)=N/N=C/c4ccc(OC(=O)/C=C/c5ccc(C)cc5)c(OCC)c4)cc3)cc2)cc1
InChIInChI=1S/C49H46N2O8/c1-5-47(52)57-32-8-7-31-56-43-24-13-38(14-25-43)16-29-48(53)58-44-26-22-42(23-27-44)41-20-18-40(19-21-41)36(4)51-50-34-39-15-28-45(46(33-39)55-6-2)59-49(54)30-17-37-11-9-35(3)10-12-37/h5,9-30,33-34H,1,6-8,31-32H2,2-4H3/b29-16+,30-17+,50-34+,51-36+
InChIKeySYRZYHFBSXDXPP-JAPXIVCQSA-N
XLogP10.03
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.91
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate with MolForge

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Related Compounds

[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
[4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate
CID 172985150
(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
CID 154624924
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate
CID 155241932
[4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 165153121
(3-methyl-4-prop-2-enoyloxybutyl) 4-[4-[(E)-3-[3-methyl-4-(8-prop-2-enoyloxyoctoxy)phenyl]prop-2-enoyl]oxyphenyl]benzoate
CID 89384925
[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 59816708
methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 118216302

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The IUPAC name of [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (CID 58444464) is [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The canonical SMILES for [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(-c3ccc(/C(C)=N/N=C/c4ccc(OC(=O)/C=C/c5ccc(C)cc5)c(OCC)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The InChIKey is SYRZYHFBSXDXPP-JAPXIVCQSA-N. The full InChI is InChI=1S/C49H46N2O8/c1-5-47(52)57-32-8-7-31-56-43-24-13-38(14-25-43)16-29-48(53)58-44-26-22-42(23-27-44)41-20-18-40(19-21-41)36(4)51-50-34-39-15-28-45(46(33-39)55-6-2)59-49(54)30-17-37-11-9-35(3)10-12-37/h5,9-30,33-34H,1,6-8,31-32H2,2-4H3/b29-16+,30-17+,50-34+,51-36+.
What are the key properties of [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
[4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate has a molecular weight of 790.91 g/mol, XLogP of 10.03, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-N-[(E)-[3-ethoxy-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-C-methylcarbonimidoyl]phenyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 58444464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).