[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate

C35H31ClN2O6 — CID 19127620

IUPAC[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(C)C)cc4)ccc32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C35H31ClN2O6/c1-4-40-32-17-24(9-16-30(32)41-20-22-5-10-25(36)11-6-22)33-28-15-14-27(18-31(28)44-34(38)29(33)19-37)43-35(39)23-7-12-26(13-8-23)42-21(2)3/h5-18,21,33H,4,20,38H2,1-3H3
InChIKeyURVVCZCFZIFEEP-UHFFFAOYSA-N
MW611.09 g/mol
LogP7.54
Rot. Bonds10

About [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate (PubChem CID 19127620) has the molecular formula C35H31ClN2O6 and a molecular weight of 611.09 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
PubChem CID19127620
Molecular FormulaC35H31ClN2O6
Molecular Weight611.09 g/mol
Exact Mass610.19
IUPAC Name[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(C)C)cc4)ccc32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C35H31ClN2O6/c1-4-40-32-17-24(9-16-30(32)41-20-22-5-10-25(36)11-6-22)33-28-15-14-27(18-31(28)44-34(38)29(33)19-37)43-35(39)23-7-12-26(13-8-23)42-21(2)3/h5-18,21,33H,4,20,38H2,1-3H3
InChIKeyURVVCZCFZIFEEP-UHFFFAOYSA-N
XLogP7.54
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.09
LogP ≤ 57.54
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-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-chlorobenzoate
CID 19127425
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19124983
[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 139582135
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-propoxybenzoate
CID 19127457
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19127154
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-methylbenzoate
CID 19123901
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19127817
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-propoxybenzoate
CID 19127857
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19123951
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19127704
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-bromobenzoate
CID 19124950

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate?
The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate (CID 19127620) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(C)C)cc4)ccc32)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate?
The InChIKey is URVVCZCFZIFEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O6/c1-4-40-32-17-24(9-16-30(32)41-20-22-5-10-25(36)11-6-22)33-28-15-14-27(18-31(28)44-34(38)29(33)19-37)43-35(39)23-7-12-26(13-8-23)42-21(2)3/h5-18,21,33H,4,20,38H2,1-3H3.
What are the key properties of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate?
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate has a molecular weight of 611.09 g/mol, XLogP of 7.54, 10 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-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 19127620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).