pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate

C30H37NO6 — CID 139926778

IUPACpentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCCCCC)oc23)cc1
InChIInChI=1S/C30H37NO6/c1-3-5-7-8-9-11-19-35-23-17-15-22(16-18-23)29(33)31-25-14-12-13-24-26(32)21-27(37-28(24)25)30(34)36-20-10-6-4-2/h12-18,21H,3-11,19-20H2,1-2H3,(H,31,33)
InChIKeySWMHLPOHRBUAAS-UHFFFAOYSA-N
MW507.63 g/mol
LogP7.13
Rot. Bonds15

About pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate

pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate (PubChem CID 139926778) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namepentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
PubChem CID139926778
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Namepentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate
SMILESCCCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCCCCC)oc23)cc1
InChIInChI=1S/C30H37NO6/c1-3-5-7-8-9-11-19-35-23-17-15-22(16-18-23)29(33)31-25-14-12-13-24-26(32)21-27(37-28(24)25)30(34)36-20-10-6-4-2/h12-18,21H,3-11,19-20H2,1-2H3,(H,31,33)
InChIKeySWMHLPOHRBUAAS-UHFFFAOYSA-N
XLogP7.13
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 57.13
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

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
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 pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The IUPAC name of pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate (CID 139926778) is pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate.
What is the SMILES notation for pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The canonical SMILES for pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate is CCCCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)OCCCCC)oc23)cc1.
What is the InChIKey of pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
The InChIKey is SWMHLPOHRBUAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO6/c1-3-5-7-8-9-11-19-35-23-17-15-22(16-18-23)29(33)31-25-14-12-13-24-26(32)21-27(37-28(24)25)30(34)36-20-10-6-4-2/h12-18,21H,3-11,19-20H2,1-2H3,(H,31,33).
What are the key properties of pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate?
pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 7.13, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 8-[(4-octoxybenzoyl)amino]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 139926778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).