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

C33H27ClN2O5 — CID 19126672

IUPAC[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3)c2)cc1C
InChIInChI=1S/C33H27ClN2O5/c1-20-6-11-26(14-21(20)2)39-19-31(37)40-27-12-13-28-30(16-27)41-33(36)29(17-35)32(28)23-4-3-5-25(15-23)38-18-22-7-9-24(34)10-8-22/h3-16,32H,18-19,36H2,1-2H3
InChIKeySILVSXFDZMOSMU-UHFFFAOYSA-N
MW567.04 g/mol
LogP6.74
Rot. Bonds8

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

[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 19126672) has the molecular formula C33H27ClN2O5 and a molecular weight of 567.04 g/mol. Its IUPAC name is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID19126672
Molecular FormulaC33H27ClN2O5
Molecular Weight567.04 g/mol
Exact Mass566.16
IUPAC Name[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3)c2)cc1C
InChIInChI=1S/C33H27ClN2O5/c1-20-6-11-26(14-21(20)2)39-19-31(37)40-27-12-13-28-30(16-27)41-33(36)29(17-35)32(28)23-4-3-5-25(15-23)38-18-22-7-9-24(34)10-8-22/h3-16,32H,18-19,36H2,1-2H3
InChIKeySILVSXFDZMOSMU-UHFFFAOYSA-N
XLogP6.74
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19126912
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19126533
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19126428
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126493
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126471
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126437
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19126476
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19126397
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19126749
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192
[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-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126871

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate (CID 19126672) is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3)c2)cc1C.
What is the InChIKey of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is SILVSXFDZMOSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O5/c1-20-6-11-26(14-21(20)2)39-19-31(37)40-27-12-13-28-30(16-27)41-33(36)29(17-35)32(28)23-4-3-5-25(15-23)38-18-22-7-9-24(34)10-8-22/h3-16,32H,18-19,36H2,1-2H3.
What are the key properties of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate?
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 567.04 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 19126672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).