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

C32H25ClN2O5 — CID 19127092

IUPAC[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C32H25ClN2O5/c1-37-29-16-21(11-14-27(29)38-19-22-9-5-6-10-26(22)33)31-24-13-12-23(17-28(24)40-32(35)25(31)18-34)39-30(36)15-20-7-3-2-4-8-20/h2-14,16-17,31H,15,19,35H2,1H3
InChIKeyRXCZQYZEQPOAOE-UHFFFAOYSA-N
MW553.01 g/mol
LogP6.29
Rot. Bonds8

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

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate (PubChem CID 19127092) has the molecular formula C32H25ClN2O5 and a molecular weight of 553.01 g/mol. Its IUPAC name is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate.

Molecular Properties

Compound Name[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate
PubChem CID19127092
Molecular FormulaC32H25ClN2O5
Molecular Weight553.01 g/mol
Exact Mass552.15
IUPAC Name[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C32H25ClN2O5/c1-37-29-16-21(11-14-27(29)38-19-22-9-5-6-10-26(22)33)31-24-13-12-23(17-28(24)40-32(35)25(31)18-34)39-30(36)15-20-7-3-2-4-8-20/h2-14,16-17,31H,15,19,35H2,1H3
InChIKeyRXCZQYZEQPOAOE-UHFFFAOYSA-N
XLogP6.29
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 56.29
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-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19127170
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
CID 19127515
[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-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate
CID 19127058
[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate
CID 19127732
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19127535
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19127191
[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-oxochromene-3-carboxylate
CID 19129833
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate
CID 19127571
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19123116
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19127510

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-phenylacetate?
The IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate (CID 19127092) is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate.
What is the SMILES notation for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate?
The canonical SMILES for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)ccc1OCc1ccccc1Cl.
What is the InChIKey of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate?
The InChIKey is RXCZQYZEQPOAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O5/c1-37-29-16-21(11-14-27(29)38-19-22-9-5-6-10-26(22)33)31-24-13-12-23(17-28(24)40-32(35)25(31)18-34)39-30(36)15-20-7-3-2-4-8-20/h2-14,16-17,31H,15,19,35H2,1H3.
What are the key properties of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate?
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate has a molecular weight of 553.01 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylacetate is sourced from PubChem (CID 19127092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).