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

C33H27ClN2O5 — CID 19126126

IUPAC[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate
SMILESCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H27ClN2O5/c1-2-17-38-29-6-4-3-5-27(29)33(37)40-25-15-16-26-30(18-25)41-32(36)28(19-35)31(26)22-9-13-24(14-10-22)39-20-21-7-11-23(34)12-8-21/h3-16,18,31H,2,17,20,36H2,1H3
InChIKeyRPSRABYVMMFITB-UHFFFAOYSA-N
MW567.04 g/mol
LogP7.15
Rot. Bonds9

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate (PubChem CID 19126126) has the molecular formula C33H27ClN2O5 and a molecular weight of 567.04 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate
PubChem CID19126126
Molecular FormulaC33H27ClN2O5
Molecular Weight567.04 g/mol
Exact Mass566.16
IUPAC Name[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate
SMILESCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H27ClN2O5/c1-2-17-38-29-6-4-3-5-27(29)33(37)40-25-15-16-26-30(18-25)41-32(36)28(19-35)31(26)22-9-13-24(14-10-22)39-20-21-7-11-23(34)12-8-21/h3-16,18,31H,2,17,20,36H2,1H3
InChIKeyRPSRABYVMMFITB-UHFFFAOYSA-N
XLogP7.15
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.04
LogP ≤ 57.15
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-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120775
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-butoxybenzoate
CID 19127326
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120855
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate
CID 19121188
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19124609
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121404
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate
CID 19125900
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19125925
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19127804

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate?
The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate (CID 19126126) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate.
What is the SMILES notation for [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate?
The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate is CCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate?
The InChIKey is RPSRABYVMMFITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O5/c1-2-17-38-29-6-4-3-5-27(29)33(37)40-25-15-16-26-30(18-25)41-32(36)28(19-35)31(26)22-9-13-24(14-10-22)39-20-21-7-11-23(34)12-8-21/h3-16,18,31H,2,17,20,36H2,1H3.
What are the key properties of [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate?
[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate has a molecular weight of 567.04 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate is sourced from PubChem (CID 19126126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).