2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate

C27H31NO5 — CID 139926808

IUPAC2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCC(C)C)oc23)cc1
InChIInChI=1S/C27H31NO5/c1-4-5-6-7-9-19-12-14-20(15-13-19)26(30)28-22-11-8-10-21-23(29)16-24(33-25(21)22)27(31)32-17-18(2)3/h8,10-16,18H,4-7,9,17H2,1-3H3,(H,28,30)
InChIKeyDAJFKVAXFAXPJR-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.98
Rot. Bonds10

About 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate

2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate (PubChem CID 139926808) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
PubChem CID139926808
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCC(C)C)oc23)cc1
InChIInChI=1S/C27H31NO5/c1-4-5-6-7-9-19-12-14-20(15-13-19)26(30)28-22-11-8-10-21-23(29)16-24(33-25(21)22)27(31)32-17-18(2)3/h8,10-16,18H,4-7,9,17H2,1-3H3,(H,28,30)
InChIKeyDAJFKVAXFAXPJR-UHFFFAOYSA-N
XLogP5.98
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.98
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

butyl 8-[(4-heptylbenzoyl)amino]-4-oxochromene-2-carboxylate
CID 139926756
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
8-[(4-bromobenzoyl)amino]-4-oxochromene-2-carboxylic acid
CID 71733647

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate?
The IUPAC name of 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate (CID 139926808) is 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate?
The canonical SMILES for 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate is CCCCCCc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCC(C)C)oc23)cc1.
What is the InChIKey of 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate?
The InChIKey is DAJFKVAXFAXPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-5-6-7-9-19-12-14-20(15-13-19)26(30)28-22-11-8-10-21-23(29)16-24(33-25(21)22)27(31)32-17-18(2)3/h8,10-16,18H,4-7,9,17H2,1-3H3,(H,28,30).
What are the key properties of 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate?
2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 8-[(4-hexylbenzoyl)amino]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 139926808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).