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

C28H33NO5 — CID 139926756

IUPACbutyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCCc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCCCC)oc23)cc1
InChIInChI=1S/C28H33NO5/c1-3-5-7-8-9-11-20-14-16-21(17-15-20)27(31)29-23-13-10-12-22-24(30)19-25(34-26(22)23)28(32)33-18-6-4-2/h10,12-17,19H,3-9,11,18H2,1-2H3,(H,29,31)
InChIKeyKLWBWMDVYOTLIU-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.52
Rot. Bonds12

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

butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate (PubChem CID 139926756) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namebutyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
PubChem CID139926756
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Namebutyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCCc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCCCC)oc23)cc1
InChIInChI=1S/C28H33NO5/c1-3-5-7-8-9-11-20-14-16-21(17-15-20)27(31)29-23-13-10-12-22-24(30)19-25(34-26(22)23)28(32)33-18-6-4-2/h10,12-17,19H,3-9,11,18H2,1-2H3,(H,29,31)
InChIKeyKLWBWMDVYOTLIU-UHFFFAOYSA-N
XLogP6.52
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.52
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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Related Compounds

2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926808
pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926778
butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926806
ethyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926727
methyl 8-[(4-hexoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926774
tert-butyl 8-[(4-heptoxybenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926792
methyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 10116174
8-[(4-heptoxybenzoyl)amino]-N-hydroxy-4-oxochromene-2-carboxamide
CID 139926820
N-hydroxy-8-[(4-nonoxybenzoyl)amino]-4-oxochromene-2-carboxamide
CID 139926830
tert-butyl 4-oxo-8-[[4-(4-phenylbutoxy)benzoyl]amino]chromene-2-carboxylate
CID 139926708
ethyl 4-oxo-8-[[2-(3-phenylpropyl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]chromene-2-carboxylate
CID 19606289
pentyl 4-oxochromene-2-carboxylate
CID 141077364

Frequently Asked Questions

What is the IUPAC name of butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate?
The IUPAC name of butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate (CID 139926756) is butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate.
What is the SMILES notation for butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate?
The canonical SMILES for butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate is CCCCCCCc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCCCC)oc23)cc1.
What is the InChIKey of butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate?
The InChIKey is KLWBWMDVYOTLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-3-5-7-8-9-11-20-14-16-21(17-15-20)27(31)29-23-13-10-12-22-24(30)19-25(34-26(22)23)28(32)33-18-6-4-2/h10,12-17,19H,3-9,11,18H2,1-2H3,(H,29,31).
What are the key properties of butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate?
butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 139926756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).