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

C33H27ClN2O6 — CID 19127170

IUPAC[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1
InChIInChI=1S/C33H27ClN2O6/c1-38-24-10-5-20(6-11-24)15-31(37)41-25-12-13-26-29(17-25)42-33(36)27(18-35)32(26)22-7-14-28(30(16-22)39-2)40-19-21-3-8-23(34)9-4-21/h3-14,16-17,32H,15,19,36H2,1-2H3
InChIKeyNSCVBYAGDKLZNO-UHFFFAOYSA-N
MW583.04 g/mol
LogP6.30
Rot. Bonds9

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate (PubChem CID 19127170) has the molecular formula C33H27ClN2O6 and a molecular weight of 583.04 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
PubChem CID19127170
Molecular FormulaC33H27ClN2O6
Molecular Weight583.04 g/mol
Exact Mass582.16
IUPAC Name[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1
InChIInChI=1S/C33H27ClN2O6/c1-38-24-10-5-20(6-11-24)15-31(37)41-25-12-13-26-29(17-25)42-33(36)27(18-35)32(26)22-7-14-28(30(16-22)39-2)40-19-21-3-8-23(34)9-4-21/h3-14,16-17,32H,15,19,36H2,1-2H3
InChIKeyNSCVBYAGDKLZNO-UHFFFAOYSA-N
XLogP6.30
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19127160
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19127110
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate
CID 19127092
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19126972
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19127327
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19127154
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate
CID 19127261
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129853
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19127284
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19127278
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129867
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19127271

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate (CID 19127170) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1.
What is the InChIKey of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
The InChIKey is NSCVBYAGDKLZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O6/c1-38-24-10-5-20(6-11-24)15-31(37)41-25-12-13-26-29(17-25)42-33(36)27(18-35)32(26)22-7-14-28(30(16-22)39-2)40-19-21-3-8-23(34)9-4-21/h3-14,16-17,32H,15,19,36H2,1-2H3.
What are the key properties of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate has a molecular weight of 583.04 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 19127170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).