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

C32H22Cl4N2O5 — CID 19127844

IUPAC[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H22Cl4N2O5/c1-2-40-29-11-17(4-10-27(29)41-16-18-3-5-19(33)12-25(18)35)30-23-9-7-21(14-28(23)43-31(38)24(30)15-37)42-32(39)22-8-6-20(34)13-26(22)36/h3-14,30H,2,16,38H2,1H3
InChIKeySOIMZWPNZXVSKS-UHFFFAOYSA-N
MW656.35 g/mol
LogP8.72
Rot. Bonds8

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 19127844) has the molecular formula C32H22Cl4N2O5 and a molecular weight of 656.35 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
PubChem CID19127844
Molecular FormulaC32H22Cl4N2O5
Molecular Weight656.35 g/mol
Exact Mass654.03
IUPAC Name[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc32)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C32H22Cl4N2O5/c1-2-40-29-11-17(4-10-27(29)41-16-18-3-5-19(33)12-25(18)35)30-23-9-7-21(14-28(23)43-31(38)24(30)15-37)42-32(39)22-8-6-20(34)13-26(22)36/h3-14,30H,2,16,38H2,1H3
InChIKeySOIMZWPNZXVSKS-UHFFFAOYSA-N
XLogP8.72
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.35
LogP ≤ 58.72
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-methylbenzoate
CID 19127817
[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]-3-ethoxyphenyl]-4H-chromen-7-yl] 4-propoxybenzoate
CID 19127857
[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-[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-(4-tert-butylphenoxy)acetate
CID 19127870
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19127284
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19123688
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124167
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 3-butoxybenzoate
CID 19127396
[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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19123951

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] 2,4-dichlorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate (CID 19127844) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Cl)cc4Cl)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] 2,4-dichlorobenzoate?
The InChIKey is SOIMZWPNZXVSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl4N2O5/c1-2-40-29-11-17(4-10-27(29)41-16-18-3-5-19(33)12-25(18)35)30-23-9-7-21(14-28(23)43-31(38)24(30)15-37)42-32(39)22-8-6-20(34)13-26(22)36/h3-14,30H,2,16,38H2,1H3.
What are the key properties of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate?
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 656.35 g/mol, XLogP of 8.72, 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] 2,4-dichlorobenzoate is sourced from PubChem (CID 19127844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).