[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate

C30H20Cl2N2O4 — CID 19126679

IUPAC[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cccc(Cl)c3)ccc2C1c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C30H20Cl2N2O4/c31-21-9-7-18(8-10-21)17-36-23-6-2-3-19(14-23)28-25-12-11-24(15-27(25)38-29(34)26(28)16-33)37-30(35)20-4-1-5-22(32)13-20/h1-15,28H,17,34H2
InChIKeyUXJQATBAVITLKF-UHFFFAOYSA-N
MW543.41 g/mol
LogP7.01
Rot. Bonds6

About [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate

[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate (PubChem CID 19126679) has the molecular formula C30H20Cl2N2O4 and a molecular weight of 543.41 g/mol. Its IUPAC name is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
PubChem CID19126679
Molecular FormulaC30H20Cl2N2O4
Molecular Weight543.41 g/mol
Exact Mass542.08
IUPAC Name[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cccc(Cl)c3)ccc2C1c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C30H20Cl2N2O4/c31-21-9-7-18(8-10-21)17-36-23-6-2-3-19(14-23)28-25-12-11-24(15-27(25)38-29(34)26(28)16-33)37-30(35)20-4-1-5-22(32)13-20/h1-15,28H,17,34H2
InChIKeyUXJQATBAVITLKF-UHFFFAOYSA-N
XLogP7.01
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chlorobenzoate
CID 19126519
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19126667
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123723
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19126533
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19127154
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126468
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate
CID 19126534
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19126672
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19126665
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122683
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
The IUPAC name of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate (CID 19126679) is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate.
What is the SMILES notation for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
The canonical SMILES for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3cccc(Cl)c3)ccc2C1c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
The InChIKey is UXJQATBAVITLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N2O4/c31-21-9-7-18(8-10-21)17-36-23-6-2-3-19(14-23)28-25-12-11-24(15-27(25)38-29(34)26(28)16-33)37-30(35)20-4-1-5-22(32)13-20/h1-15,28H,17,34H2.
What are the key properties of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate?
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate has a molecular weight of 543.41 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate is sourced from PubChem (CID 19126679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).