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

C32H26N2O5 — CID 19123649

IUPAC[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
SMILESCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H26N2O5/c1-2-17-36-28-14-7-6-13-26(28)32(35)38-24-15-16-25-29(19-24)39-31(34)27(20-33)30(25)21-9-8-12-23(18-21)37-22-10-4-3-5-11-22/h3-16,18-19,30H,2,17,34H2,1H3
InChIKeyOLYYNACMJWEFBN-UHFFFAOYSA-N
MW518.57 g/mol
LogP6.71
Rot. Bonds8

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

[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate (PubChem CID 19123649) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
PubChem CID19123649
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
SMILESCCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H26N2O5/c1-2-17-36-28-14-7-6-13-26(28)32(35)38-24-15-16-25-29(19-24)39-31(34)27(20-33)30(25)21-9-8-12-23(18-21)37-22-10-4-3-5-11-22/h3-16,18-19,30H,2,17,34H2,1H3
InChIKeyOLYYNACMJWEFBN-UHFFFAOYSA-N
XLogP6.71
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 ≤ 56.71
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-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120855
[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-propoxybenzoate
CID 19126126
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19122051
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19124609
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120775
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19123330
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-methylbenzoate
CID 19121188
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19125401
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19126604
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123615

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate (CID 19123649) is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate is CCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate?
The InChIKey is OLYYNACMJWEFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O5/c1-2-17-36-28-14-7-6-13-26(28)32(35)38-24-15-16-25-29(19-24)39-31(34)27(20-33)30(25)21-9-8-12-23(18-21)37-22-10-4-3-5-11-22/h3-16,18-19,30H,2,17,34H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate?
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate has a molecular weight of 518.57 g/mol, XLogP of 6.71, 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-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate is sourced from PubChem (CID 19123649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).