[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate

C34H23ClN2O7 — CID 19129833

IUPAC[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C34H23ClN2O7/c1-40-30-15-20(10-13-28(30)41-18-21-7-2-4-8-26(21)35)31-23-12-11-22(16-29(23)43-32(37)25(31)17-36)42-33(38)24-14-19-6-3-5-9-27(19)44-34(24)39/h2-16,31H,18,37H2,1H3
InChIKeyKCSNOQJMTWECSI-UHFFFAOYSA-N
MW607.02 g/mol
LogP6.47
Rot. Bonds7

About [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (PubChem CID 19129833) has the molecular formula C34H23ClN2O7 and a molecular weight of 607.02 g/mol. Its IUPAC name is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
PubChem CID19129833
Molecular FormulaC34H23ClN2O7
Molecular Weight607.02 g/mol
Exact Mass606.12
IUPAC Name[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C34H23ClN2O7/c1-40-30-15-20(10-13-28(30)41-18-21-7-2-4-8-26(21)35)31-23-12-11-22(16-29(23)43-32(37)25(31)17-36)42-33(38)24-14-19-6-3-5-9-27(19)44-34(24)39/h2-16,31H,18,37H2,1H3
InChIKeyKCSNOQJMTWECSI-UHFFFAOYSA-N
XLogP6.47
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19128609
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
CID 19127066
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate
CID 19127092
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate
CID 19127058
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19129209
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19124147
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19129401
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19129892
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19123268
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
CID 19127515
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate
CID 19127179

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (CID 19129833) is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)ccc1OCc1ccccc1Cl.
What is the InChIKey of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
The InChIKey is KCSNOQJMTWECSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23ClN2O7/c1-40-30-15-20(10-13-28(30)41-18-21-7-2-4-8-26(21)35)31-23-12-11-22(16-29(23)43-32(37)25(31)17-36)42-33(38)24-14-19-6-3-5-9-27(19)44-34(24)39/h2-16,31H,18,37H2,1H3.
What are the key properties of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate has a molecular weight of 607.02 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 19129833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).