[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate

C31H21Cl3N2O5 — CID 19129694

IUPAC[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3Cl)c2)cc1Cl
InChIInChI=1S/C31H21Cl3N2O5/c1-38-29-25(33)12-19(13-26(29)34)31(37)40-21-9-10-22-27(14-21)41-30(36)23(15-35)28(22)17-6-4-7-20(11-17)39-16-18-5-2-3-8-24(18)32/h2-14,28H,16,36H2,1H3
InChIKeyUNOXUMDIXQPSEG-UHFFFAOYSA-N
MW607.88 g/mol
LogP7.67
Rot. Bonds7

About [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate

[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate (PubChem CID 19129694) has the molecular formula C31H21Cl3N2O5 and a molecular weight of 607.88 g/mol. Its IUPAC name is [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
PubChem CID19129694
Molecular FormulaC31H21Cl3N2O5
Molecular Weight607.88 g/mol
Exact Mass606.05
IUPAC Name[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3Cl)c2)cc1Cl
InChIInChI=1S/C31H21Cl3N2O5/c1-38-29-25(33)12-19(13-26(29)34)31(37)40-21-9-10-22-27(14-21)41-30(36)23(15-35)28(22)17-6-4-7-20(11-17)39-16-18-5-2-3-8-24(18)32/h2-14,28H,16,36H2,1H3
InChIKeyUNOXUMDIXQPSEG-UHFFFAOYSA-N
XLogP7.67
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.88
LogP ≤ 57.67
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] 3,5-dichloro-4-propoxybenzoate
CID 19129791
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19126604
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19126667
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19126607
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19125549
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19129686
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19125230
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129406
[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129046
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate
CID 19127058
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
CID 19127066

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?
The IUPAC name of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate (CID 19129694) is [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate.
What is the SMILES notation for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?
The canonical SMILES for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate is COc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccccc3Cl)c2)cc1Cl.
What is the InChIKey of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?
The InChIKey is UNOXUMDIXQPSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl3N2O5/c1-38-29-25(33)12-19(13-26(29)34)31(37)40-21-9-10-22-27(14-21)41-30(36)23(15-35)28(22)17-6-4-7-20(11-17)39-16-18-5-2-3-8-24(18)32/h2-14,28H,16,36H2,1H3.
What are the key properties of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate?
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate has a molecular weight of 607.88 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate is sourced from PubChem (CID 19129694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).