[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate

C39H38O10 — CID 90121438

IUPAC[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(/C=C/C(=O)OCC)cc3OC)cc2)c2ccccc12
InChIInChI=1S/C39H38O10/c1-4-36(40)47-25-11-7-6-10-24-46-33-22-20-32(30-12-8-9-13-31(30)33)39(43)48-29-18-16-28(17-19-29)38(42)49-34-21-14-27(26-35(34)44-3)15-23-37(41)45-5-2/h4,8-9,12-23,26H,1,5-7,10-11,24-25H2,2-3H3/b23-15+
InChIKeyKFGSYMBUGYNEFU-HZHRSRAPSA-N
MW666.72 g/mol
LogP7.53
Rot. Bonds17

About [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate

[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate (PubChem CID 90121438) has the molecular formula C39H38O10 and a molecular weight of 666.72 g/mol. Its IUPAC name is [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate
PubChem CID90121438
Molecular FormulaC39H38O10
Molecular Weight666.72 g/mol
Exact Mass666.25
IUPAC Name[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(/C=C/C(=O)OCC)cc3OC)cc2)c2ccccc12
InChIInChI=1S/C39H38O10/c1-4-36(40)47-25-11-7-6-10-24-46-33-22-20-32(30-12-8-9-13-31(30)33)39(43)48-29-18-16-28(17-19-29)38(42)49-34-21-14-27(26-35(34)44-3)15-23-37(41)45-5-2/h4,8-9,12-23,26H,1,5-7,10-11,24-25H2,2-3H3/b23-15+
InChIKeyKFGSYMBUGYNEFU-HZHRSRAPSA-N
XLogP7.53
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
(4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate
CID 89282384
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-[(E)-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 90137799
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
CID 90268492
[2-methoxy-4-[(E)-3-oxo-3-(6-trichlorosilylhexoxy)prop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 140988184
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 4-[6-(2,2-dimethylbutanoyloxy)hexoxy]benzoate
CID 54378502

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate?
The IUPAC name of [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate (CID 90121438) is [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate.
What is the SMILES notation for [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate?
The canonical SMILES for [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(/C=C/C(=O)OCC)cc3OC)cc2)c2ccccc12.
What is the InChIKey of [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate?
The InChIKey is KFGSYMBUGYNEFU-HZHRSRAPSA-N. The full InChI is InChI=1S/C39H38O10/c1-4-36(40)47-25-11-7-6-10-24-46-33-22-20-32(30-12-8-9-13-31(30)33)39(43)48-29-18-16-28(17-19-29)38(42)49-34-21-14-27(26-35(34)44-3)15-23-37(41)45-5-2/h4,8-9,12-23,26H,1,5-7,10-11,24-25H2,2-3H3/b23-15+.
What are the key properties of [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate?
[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate has a molecular weight of 666.72 g/mol, XLogP of 7.53, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate is sourced from PubChem (CID 90121438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).