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

C32H24Cl2N2O5 — CID 19127504

IUPAC[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C32H24Cl2N2O5/c1-2-38-29-15-19(11-14-27(29)39-18-20-7-3-5-9-25(20)33)30-23-13-12-21(16-28(23)41-31(36)24(30)17-35)40-32(37)22-8-4-6-10-26(22)34/h3-16,30H,2,18,36H2,1H3
InChIKeyRQZAZPMFULACJF-UHFFFAOYSA-N
MW587.46 g/mol
LogP7.41
Rot. Bonds8

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

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate (PubChem CID 19127504) has the molecular formula C32H24Cl2N2O5 and a molecular weight of 587.46 g/mol. Its IUPAC name is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
PubChem CID19127504
Molecular FormulaC32H24Cl2N2O5
Molecular Weight587.46 g/mol
Exact Mass586.11
IUPAC Name[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C32H24Cl2N2O5/c1-2-38-29-15-19(11-14-27(29)39-18-20-7-3-5-9-25(20)33)30-23-13-12-21(16-28(23)41-31(36)24(30)17-35)40-32(37)22-8-4-6-10-26(22)34/h3-16,30H,2,18,36H2,1H3
InChIKeyRQZAZPMFULACJF-UHFFFAOYSA-N
XLogP7.41
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.46
LogP ≤ 57.41
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] 2,4-dichlorobenzoate
CID 19127844
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19127535
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate
CID 19127571
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19126604
[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-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(2-methoxyphenoxy)acetate
CID 19127515
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19127510
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126143599
[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-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19127804
[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-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19123268

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate?
The IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate (CID 19127504) is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate.
What is the SMILES notation for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate?
The canonical SMILES for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4Cl)ccc32)ccc1OCc1ccccc1Cl.
What is the InChIKey of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate?
The InChIKey is RQZAZPMFULACJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N2O5/c1-2-38-29-15-19(11-14-27(29)39-18-20-7-3-5-9-25(20)33)30-23-13-12-21(16-28(23)41-31(36)24(30)17-35)40-32(37)22-8-4-6-10-26(22)34/h3-16,30H,2,18,36H2,1H3.
What are the key properties of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate?
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate has a molecular weight of 587.46 g/mol, XLogP of 7.41, 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-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-chlorobenzoate is sourced from PubChem (CID 19127504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).