4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide

C29H29NO4 — CID 3126595

IUPAC4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C29H29NO4/c1-2-3-4-5-8-18-33-25-16-14-21(15-17-25)28(31)30-24-12-9-11-22(19-24)26-20-23-10-6-7-13-27(23)34-29(26)32/h6-7,9-17,19-20H,2-5,8,18H2,1H3,(H,30,31)
InChIKeyACBSWDJSGCMDTN-UHFFFAOYSA-N
MW455.55 g/mol
LogP7.06
Rot. Bonds10

About 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide

4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide (PubChem CID 3126595) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide
PubChem CID3126595
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1
InChIInChI=1S/C29H29NO4/c1-2-3-4-5-8-18-33-25-16-14-21(15-17-25)28(31)30-24-12-9-11-22(19-24)26-20-23-10-6-7-13-27(23)34-29(26)32/h6-7,9-17,19-20H,2-5,8,18H2,1H3,(H,30,31)
InChIKeyACBSWDJSGCMDTN-UHFFFAOYSA-N
XLogP7.06
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-heptoxybenzamide
CID 3131474
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-propoxybenzamide
CID 17359643
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxochromen-3-yl)benzamide
CID 4655949

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide?
The IUPAC name of 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide (CID 3126595) is 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide is CCCCCCCOc1ccc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1.
What is the InChIKey of 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide?
The InChIKey is ACBSWDJSGCMDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-2-3-4-5-8-18-33-25-16-14-21(15-17-25)28(31)30-24-12-9-11-22(19-24)26-20-23-10-6-7-13-27(23)34-29(26)32/h6-7,9-17,19-20H,2-5,8,18H2,1H3,(H,30,31).
What are the key properties of 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide?
4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide has a molecular weight of 455.55 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[3-(2-oxochromen-3-yl)phenyl]benzamide is sourced from PubChem (CID 3126595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).