[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate

C33H26Cl2N2O5 — CID 19127817

IUPAC[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C33H26Cl2N2O5/c1-3-39-30-14-21(9-13-28(30)40-18-22-8-10-23(34)15-27(22)35)31-25-12-11-24(16-29(25)42-32(37)26(31)17-36)41-33(38)20-6-4-19(2)5-7-20/h4-16,31H,3,18,37H2,1-2H3
InChIKeyRPXLTPIRLZLLFX-UHFFFAOYSA-N
MW601.49 g/mol
LogP7.72
Rot. Bonds8

About [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate (PubChem CID 19127817) has the molecular formula C33H26Cl2N2O5 and a molecular weight of 601.49 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate
PubChem CID19127817
Molecular FormulaC33H26Cl2N2O5
Molecular Weight601.49 g/mol
Exact Mass600.12
IUPAC Name[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C33H26Cl2N2O5/c1-3-39-30-14-21(9-13-28(30)40-18-22-8-10-23(34)15-27(22)35)31-25-12-11-24(16-29(25)42-32(37)26(31)17-36)41-33(38)20-6-4-19(2)5-7-20/h4-16,31H,3,18,37H2,1-2H3
InChIKeyRPXLTPIRLZLLFX-UHFFFAOYSA-N
XLogP7.72
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.49
LogP ≤ 57.72
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-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-propoxybenzoate
CID 19127857
[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-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19127844
[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-butoxy-3,5-dichlorobenzoate
CID 19130080
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate
CID 19127851
[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-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-propan-2-yloxybenzoate
CID 19127620
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19127870
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate
CID 19127396
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
CID 19127504
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126309

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate?
The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate (CID 19127817) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate?
The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate?
The InChIKey is RPXLTPIRLZLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2N2O5/c1-3-39-30-14-21(9-13-28(30)40-18-22-8-10-23(34)15-27(22)35)31-25-12-11-24(16-29(25)42-32(37)26(31)17-36)41-33(38)20-6-4-19(2)5-7-20/h4-16,31H,3,18,37H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate?
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate has a molecular weight of 601.49 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-methylbenzoate is sourced from PubChem (CID 19127817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).