[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate

C31H32N2O5 — CID 19125744

IUPAC[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(OC)c4)ccc32)cc1
InChIInChI=1S/C31H32N2O5/c1-3-4-5-6-7-17-36-23-13-11-21(12-14-23)29-26-16-15-25(19-28(26)38-30(33)27(29)20-32)37-31(34)22-9-8-10-24(18-22)35-2/h8-16,18-19,29H,3-7,17,33H2,1-2H3
InChIKeyKAPXNWLDUMFXMO-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.48
Rot. Bonds11

About [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate

[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate (PubChem CID 19125744) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
PubChem CID19125744
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
SMILESCCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(OC)c4)ccc32)cc1
InChIInChI=1S/C31H32N2O5/c1-3-4-5-6-7-17-36-23-13-11-21(12-14-23)29-26-16-15-25(19-28(26)38-30(33)27(29)20-32)37-31(34)22-9-8-10-24(18-22)35-2/h8-16,18-19,29H,3-7,17,33H2,1-2H3
InChIKeyKAPXNWLDUMFXMO-UHFFFAOYSA-N
XLogP6.48
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-butoxybenzoate
CID 19125079
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19121328
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19125815
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-methoxybenzoate
CID 19129406
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 4-butoxy-3,5-dichlorobenzoate
CID 19129456
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19124918
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methylbenzoate
CID 19123262
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate (CID 19125744) is [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate is CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(OC)c4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
The InChIKey is KAPXNWLDUMFXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-3-4-5-6-7-17-36-23-13-11-21(12-14-23)29-26-16-15-25(19-28(26)38-30(33)27(29)20-32)37-31(34)22-9-8-10-24(18-22)35-2/h8-16,18-19,29H,3-7,17,33H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate?
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate has a molecular weight of 512.61 g/mol, XLogP of 6.48, 11 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-heptoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate is sourced from PubChem (CID 19125744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).