butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate

C28H33NO6 — CID 139926806

IUPACbutyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCCCC)oc23)cc1
InChIInChI=1S/C28H33NO6/c1-3-5-7-8-9-18-33-21-15-13-20(14-16-21)27(31)29-23-12-10-11-22-24(30)19-25(35-26(22)23)28(32)34-17-6-4-2/h10-16,19H,3-9,17-18H2,1-2H3,(H,29,31)
InChIKeySQHQOARWSYTHGF-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.35
Rot. Bonds13

About butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate

butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate (PubChem CID 139926806) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namebutyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
PubChem CID139926806
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Namebutyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCCCC)oc23)cc1
InChIInChI=1S/C28H33NO6/c1-3-5-7-8-9-18-33-21-15-13-20(14-16-21)27(31)29-23-12-10-11-22-24(30)19-25(35-26(22)23)28(32)34-17-6-4-2/h10-16,19H,3-9,17-18H2,1-2H3,(H,29,31)
InChIKeySQHQOARWSYTHGF-UHFFFAOYSA-N
XLogP6.35
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926778
ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926727
methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926774
butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926756
tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926792
8-[(4-heptoxybenzoyl)amino]-N-hydroxy-4-oxochromene-2-carboxamide
CID 139926820
N-hydroxy-8-[(4-nonoxybenzoyl)amino]-4-oxochromene-2-carboxamide
CID 139926830
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926808
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
4-heptoxy-N-naphthalen-1-ylbenzamide
CID 4950571
N-(4-oxochromen-8-yl)-4-propoxybenzamide
CID 22371146

Frequently Asked Questions

What is the IUPAC name of butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The IUPAC name of butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate (CID 139926806) is butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate.
What is the SMILES notation for butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The canonical SMILES for butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate is CCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCCCC)oc23)cc1.
What is the InChIKey of butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The InChIKey is SQHQOARWSYTHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-3-5-7-8-9-18-33-21-15-13-20(14-16-21)27(31)29-23-12-10-11-22-24(30)19-25(35-26(22)23)28(32)34-17-6-4-2/h10-16,19H,3-9,17-18H2,1-2H3,(H,29,31).
What are the key properties of butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 139926806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).