4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one

C33H52N2O3 — CID 23301254

IUPAC4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
SMILESCCCCCCOc1c(OCCCC)c2ccc(NC/C=C(\C)CCC=C(C)C)cc2n(CCCC)c1=O
InChIInChI=1S/C33H52N2O3/c1-7-10-13-14-24-38-32-31(37-23-12-9-3)29-19-18-28(25-30(29)35(33(32)36)22-11-8-2)34-21-20-27(6)17-15-16-26(4)5/h16,18-20,25,34H,7-15,17,21-24H2,1-6H3/b27-20+
InChIKeyHLZRKYWBSXVBPH-NHFJDJAPSA-N
MW524.79 g/mol
LogP9.04
Rot. Bonds19

About 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one

4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one (PubChem CID 23301254) has the molecular formula C33H52N2O3 and a molecular weight of 524.79 g/mol. Its IUPAC name is 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one.

Molecular Properties

Compound Name4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
PubChem CID23301254
Molecular FormulaC33H52N2O3
Molecular Weight524.79 g/mol
Exact Mass524.40
IUPAC Name4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
SMILESCCCCCCOc1c(OCCCC)c2ccc(NC/C=C(\C)CCC=C(C)C)cc2n(CCCC)c1=O
InChIInChI=1S/C33H52N2O3/c1-7-10-13-14-24-38-32-31(37-23-12-9-3)29-19-18-28(25-30(29)35(33(32)36)22-11-8-2)34-21-20-27(6)17-15-16-26(4)5/h16,18-20,25,34H,7-15,17,21-24H2,1-6H3/b27-20+
InChIKeyHLZRKYWBSXVBPH-NHFJDJAPSA-N
XLogP9.04
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23300272
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
7-(butylamino)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 23301224
7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one
CID 54275076
1-butyl-4-(3,7-dimethylocta-2,6-dienoxy)-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one
CID 54151570
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
CID 139717020
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
(E)-N-[4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300470
N-[3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-1-hexyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 70251869
(E)-N-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-octoxy-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 23300713
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide
CID 23301166

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one?
The IUPAC name of 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one (CID 23301254) is 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one.
What is the SMILES notation for 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one?
The canonical SMILES for 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one is CCCCCCOc1c(OCCCC)c2ccc(NC/C=C(\C)CCC=C(C)C)cc2n(CCCC)c1=O.
What is the InChIKey of 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one?
The InChIKey is HLZRKYWBSXVBPH-NHFJDJAPSA-N. The full InChI is InChI=1S/C33H52N2O3/c1-7-10-13-14-24-38-32-31(37-23-12-9-3)29-19-18-28(25-30(29)35(33(32)36)22-11-8-2)34-21-20-27(6)17-15-16-26(4)5/h16,18-20,25,34H,7-15,17,21-24H2,1-6H3/b27-20+.
What are the key properties of 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one?
4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one has a molecular weight of 524.79 g/mol, XLogP of 9.04, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one is sourced from PubChem (CID 23301254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).