[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate

C22H15NO7 — CID 1188804

IUPAC[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
SMILESCOC(=O)/C(C#N)=C\c1ccc(OC(=O)c2cc3ccccc3oc2=O)c(OC)c1
InChIInChI=1S/C22H15NO7/c1-27-19-10-13(9-15(12-23)20(24)28-2)7-8-18(19)30-22(26)16-11-14-5-3-4-6-17(14)29-21(16)25/h3-11H,1-2H3/b15-9-
InChIKeyPBVVYOAOFUWKHV-DHDCSXOGSA-N
MW405.36 g/mol
LogP3.10
Rot. Bonds5

About [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate

[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate (PubChem CID 1188804) has the molecular formula C22H15NO7 and a molecular weight of 405.36 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
PubChem CID1188804
Molecular FormulaC22H15NO7
Molecular Weight405.36 g/mol
Exact Mass405.08
IUPAC Name[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
SMILESCOC(=O)/C(C#N)=C\c1ccc(OC(=O)c2cc3ccccc3oc2=O)c(OC)c1
InChIInChI=1S/C22H15NO7/c1-27-19-10-13(9-15(12-23)20(24)28-2)7-8-18(19)30-22(26)16-11-14-5-3-4-6-17(14)29-21(16)25/h3-11H,1-2H3/b15-9-
InChIKeyPBVVYOAOFUWKHV-DHDCSXOGSA-N
XLogP3.10
TPSA115.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
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'}

Analyze [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 2954125
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 19189300
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 1193414
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 19207246
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 19207227
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 19196290
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate
CID 19227465
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2676847
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19227458

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate (CID 1188804) is [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate is COC(=O)/C(C#N)=C\c1ccc(OC(=O)c2cc3ccccc3oc2=O)c(OC)c1.
What is the InChIKey of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
The InChIKey is PBVVYOAOFUWKHV-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H15NO7/c1-27-19-10-13(9-15(12-23)20(24)28-2)7-8-18(19)30-22(26)16-11-14-5-3-4-6-17(14)29-21(16)25/h3-11H,1-2H3/b15-9-.
What are the key properties of [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate has a molecular weight of 405.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 1188804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).