[4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone

C23H30ClNO2 — CID 143697469

IUPAC[4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
SMILESC=C/C=C(\C=C)Oc1cc(C(=O)C2(CCC(C)(C)C)CCNC2)ccc1Cl
InChIInChI=1S/C23H30ClNO2/c1-6-8-18(7-2)27-20-15-17(9-10-19(20)24)21(26)23(13-14-25-16-23)12-11-22(3,4)5/h6-10,15,25H,1-2,11-14,16H2,3-5H3/b18-8+
InChIKeyPSRKXIZZQXTJAF-QGMBQPNBSA-N
MW387.95 g/mol
LogP5.96
Rot. Bonds8

About [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone

[4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone (PubChem CID 143697469) has the molecular formula C23H30ClNO2 and a molecular weight of 387.95 g/mol. Its IUPAC name is [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
PubChem CID143697469
Molecular FormulaC23H30ClNO2
Molecular Weight387.95 g/mol
Exact Mass387.20
IUPAC Name[4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
SMILESC=C/C=C(\C=C)Oc1cc(C(=O)C2(CCC(C)(C)C)CCNC2)ccc1Cl
InChIInChI=1S/C23H30ClNO2/c1-6-8-18(7-2)27-20-15-17(9-10-19(20)24)21(26)23(13-14-25-16-23)12-11-22(3,4)5/h6-10,15,25H,1-2,11-14,16H2,3-5H3/b18-8+
InChIKeyPSRKXIZZQXTJAF-QGMBQPNBSA-N
XLogP5.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]-(1H-indol-5-yl)methanone
CID 59744791
(4-chloro-3-methoxyphenyl)-(3-propylpiperidin-3-yl)methanone
CID 59744940
(3,4-dichlorophenyl)-[(3R)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone
CID 59744909
bis((3,4-dichlorophenyl)-[(3S)-3-propylpyrrolidin-3-yl]methanone);methane;hydrochloride;hydroiodide
CID 169427811
(3,4-dichlorophenyl)-[(3S)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone
CID 59744763
(3,4-dichlorophenyl)-(3-propylpiperidin-3-yl)methanone
CID 59744722
(4-chloro-3-phenylsulfanylphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 44547630
(3,4-dichlorophenyl)-[4-(2-methoxy-2-methylpropyl)piperidin-4-yl]methanone
CID 44548083
(4-propoxyphenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 116570590
[4-(3,3-dimethylbutyl)piperidin-4-yl]-thiophen-3-ylmethanone
CID 67232691
(4-chloro-3-methoxyphenyl)-[1-(2-methylpropyl)cyclopentyl]methanone
CID 115781751
1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 59637041

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone (CID 143697469) is [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone is C=C/C=C(\C=C)Oc1cc(C(=O)C2(CCC(C)(C)C)CCNC2)ccc1Cl.
What is the InChIKey of [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
The InChIKey is PSRKXIZZQXTJAF-QGMBQPNBSA-N. The full InChI is InChI=1S/C23H30ClNO2/c1-6-8-18(7-2)27-20-15-17(9-10-19(20)24)21(26)23(13-14-25-16-23)12-11-22(3,4)5/h6-10,15,25H,1-2,11-14,16H2,3-5H3/b18-8+.
What are the key properties of [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone?
[4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone has a molecular weight of 387.95 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 143697469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).