[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C29H28N2O7 — CID 19186578

IUPAC[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NC4CCCCC4)c(=O)oc3c2)cc1OC
InChIInChI=1S/C29H28N2O7/c1-3-36-24-12-9-18(14-26(24)35-2)13-20(17-30)28(33)37-22-11-10-19-15-23(29(34)38-25(19)16-22)27(32)31-21-7-5-4-6-8-21/h9-16,21H,3-8H2,1-2H3,(H,31,32)/b20-13+
InChIKeyFJBPXWDBOQZXFV-DEDYPNTBSA-N
MW516.55 g/mol
LogP4.78
Rot. Bonds8

About [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 19186578) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID19186578
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Name[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NC4CCCCC4)c(=O)oc3c2)cc1OC
InChIInChI=1S/C29H28N2O7/c1-3-36-24-12-9-18(14-26(24)35-2)13-20(17-30)28(33)37-22-11-10-19-15-23(29(34)38-25(19)16-22)27(32)31-21-7-5-4-6-8-21/h9-16,21H,3-8H2,1-2H3,(H,31,32)/b20-13+
InChIKeyFJBPXWDBOQZXFV-DEDYPNTBSA-N
XLogP4.78
TPSA127.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-7-methoxy-2-oxochromene-3-carboxamide
CID 100795138
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 19185499
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] butanoate
CID 19185659
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate
CID 19186599
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 19207227
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 19186540
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 1188804
(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19186573
(Z)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19183837
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 19186578) is [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NC4CCCCC4)c(=O)oc3c2)cc1OC.
What is the InChIKey of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is FJBPXWDBOQZXFV-DEDYPNTBSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-3-36-24-12-9-18(14-26(24)35-2)13-20(17-30)28(33)37-22-11-10-19-15-23(29(34)38-25(19)16-22)27(32)31-21-7-5-4-6-8-21/h9-16,21H,3-8H2,1-2H3,(H,31,32)/b20-13+.
What are the key properties of [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 516.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19186578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).