4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide

C27H35NO5 — CID 10004061

IUPAC4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2c(OC)ccc3c2OCCC3=O)cc1
InChIInChI=1S/C27H35NO5/c1-3-4-5-6-7-8-9-10-18-32-21-13-11-20(12-14-21)27(30)28-25-24(31-2)16-15-22-23(29)17-19-33-26(22)25/h11-16H,3-10,17-19H2,1-2H3,(H,28,30)
InChIKeyUFVCJFSEGYZIQT-UHFFFAOYSA-N
MW453.58 g/mol
LogP6.43
Rot. Bonds13

About 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide

4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide (PubChem CID 10004061) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide.

Molecular Properties

Compound Name4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide
PubChem CID10004061
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide
SMILESCCCCCCCCCCOc1ccc(C(=O)Nc2c(OC)ccc3c2OCCC3=O)cc1
InChIInChI=1S/C27H35NO5/c1-3-4-5-6-7-8-9-10-18-32-21-13-11-20(12-14-21)27(30)28-25-24(31-2)16-15-22-23(29)17-19-33-26(22)25/h11-16H,3-10,17-19H2,1-2H3,(H,28,30)
InChIKeyUFVCJFSEGYZIQT-UHFFFAOYSA-N
XLogP6.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide?
The IUPAC name of 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide (CID 10004061) is 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide.
What is the SMILES notation for 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide?
The canonical SMILES for 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide is CCCCCCCCCCOc1ccc(C(=O)Nc2c(OC)ccc3c2OCCC3=O)cc1.
What is the InChIKey of 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide?
The InChIKey is UFVCJFSEGYZIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-3-4-5-6-7-8-9-10-18-32-21-13-11-20(12-14-21)27(30)28-25-24(31-2)16-15-22-23(29)17-19-33-26(22)25/h11-16H,3-10,17-19H2,1-2H3,(H,28,30).
What are the key properties of 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide?
4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide has a molecular weight of 453.58 g/mol, XLogP of 6.43, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-N-(7-methoxy-4-oxo-2,3-dihydrochromen-8-yl)benzamide is sourced from PubChem (CID 10004061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).