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

C32H26N2O5 — CID 139582135

IUPAC[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)ccc1OCc1ccccc1
InChIInChI=1S/C32H26N2O5/c1-2-36-29-17-23(13-16-27(29)37-20-21-9-5-3-6-10-21)30-25-15-14-24(18-28(25)39-31(34)26(30)19-33)38-32(35)22-11-7-4-8-12-22/h3-18,30H,2,20,34H2,1H3
InChIKeyZUXNAYVRLXNNCK-UHFFFAOYSA-N
MW518.57 g/mol
LogP6.10
Rot. Bonds8

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

[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate (PubChem CID 139582135) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate
PubChem CID139582135
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate
SMILESCCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)ccc1OCc1ccccc1
InChIInChI=1S/C32H26N2O5/c1-2-36-29-17-23(13-16-27(29)37-20-21-9-5-3-6-10-21)30-25-15-14-24(18-28(25)39-31(34)26(30)19-33)38-32(35)22-11-7-4-8-12-22/h3-18,30H,2,20,34H2,1H3
InChIKeyZUXNAYVRLXNNCK-UHFFFAOYSA-N
XLogP6.10
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.10
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-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] 4-methylbenzoate
CID 19123901
[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-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19127446
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19127804
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19127154
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19123951
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2,2-diphenylacetate
CID 19123974
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19129955

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate (CID 139582135) is [2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)ccc1OCc1ccccc1.
What is the InChIKey of [2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate?
The InChIKey is ZUXNAYVRLXNNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-2-36-29-17-23(13-16-27(29)37-20-21-9-5-3-6-10-21)30-25-15-14-24(18-28(25)39-31(34)26(30)19-33)38-32(35)22-11-7-4-8-12-22/h3-18,30H,2,20,34H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate?
[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate has a molecular weight of 518.57 g/mol, XLogP of 6.10, 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-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate is sourced from PubChem (CID 139582135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).