[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate

C33H28N2O5 — CID 19121404

IUPAC[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C33H28N2O5/c1-2-17-37-26-10-6-9-24(18-26)33(36)39-27-15-16-28-30(19-27)40-32(35)29(20-34)31(28)23-11-13-25(14-12-23)38-21-22-7-4-3-5-8-22/h3-16,18-19,31H,2,17,21,35H2,1H3
InChIKeyUCVLPHCPESGEGA-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.49
Rot. Bonds9

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

[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate (PubChem CID 19121404) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
PubChem CID19121404
Molecular FormulaC33H28N2O5
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Name[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C33H28N2O5/c1-2-17-37-26-10-6-9-24(18-26)33(36)39-27-15-16-28-30(19-27)40-32(35)29(20-34)31(28)23-11-13-25(14-12-23)38-21-22-7-4-3-5-8-22/h3-16,18-19,31H,2,17,21,35H2,1H3
InChIKeyUCVLPHCPESGEGA-UHFFFAOYSA-N
XLogP6.49
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.49
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-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121084
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate
CID 19126755
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 3-propoxybenzoate
CID 19121483
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
[2-amino-4-(4-chlorophenyl)-3-cyano-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121624
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19125744
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328
[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 139582135
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-butoxybenzoate
CID 19126357
[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate
CID 19126126

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate (CID 19121404) is [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate is CCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate?
The InChIKey is UCVLPHCPESGEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5/c1-2-17-37-26-10-6-9-24(18-26)33(36)39-27-15-16-28-30(19-27)40-32(35)29(20-34)31(28)23-11-13-25(14-12-23)38-21-22-7-4-3-5-8-22/h3-16,18-19,31H,2,17,21,35H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate?
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate has a molecular weight of 532.60 g/mol, XLogP of 6.49, 9 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-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate is sourced from PubChem (CID 19121404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).