3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol

C33H38ClFN3O2P — CID 145279880

IUPAC3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol
SMILESCCn1c(C(C)(C)Oc2ccc(NC(Cc3ccc(C(C)(F)C(C)O)cc3)=C3CC3)cc2P)nc2cc(Cl)ccc21
InChIInChI=1S/C33H38ClFN3O2P/c1-6-38-28-15-13-24(34)18-27(28)37-31(38)32(3,4)40-29-16-14-25(19-30(29)41)36-26(22-9-10-22)17-21-7-11-23(12-8-21)33(5,35)20(2)39/h7-8,11-16,18-20,36,39H,6,9-10,17,41H2,1-5H3
InChIKeySUCZMPIBFJZKBE-UHFFFAOYSA-N
MW594.11 g/mol
LogP7.79
Rot. Bonds10

About 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol

3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol (PubChem CID 145279880) has the molecular formula C33H38ClFN3O2P and a molecular weight of 594.11 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol.

Molecular Properties

Compound Name3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol
PubChem CID145279880
Molecular FormulaC33H38ClFN3O2P
Molecular Weight594.11 g/mol
Exact Mass593.24
IUPAC Name3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol
SMILESCCn1c(C(C)(C)Oc2ccc(NC(Cc3ccc(C(C)(F)C(C)O)cc3)=C3CC3)cc2P)nc2cc(Cl)ccc21
InChIInChI=1S/C33H38ClFN3O2P/c1-6-38-28-15-13-24(34)18-27(28)37-31(38)32(3,4)40-29-16-14-25(19-30(29)41)36-26(22-9-10-22)17-21-7-11-23(12-8-21)33(5,35)20(2)39/h7-8,11-16,18-20,36,39H,6,9-10,17,41H2,1-5H3
InChIKeySUCZMPIBFJZKBE-UHFFFAOYSA-N
XLogP7.79
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720320
N-[2-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456312
2-[2-(2,4-dichlorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-amine
CID 118456125
N-[2-[2-(4-chloro-3-fluorophenoxy)propan-2-yl]-1-ethylbenzimidazol-5-yl]-2-(4-sulfanylphenyl)acetamide
CID 163809253
N-[2-[2-(2,4-difluorophenoxy)propan-2-yl]-1-propylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118455986
N-[2-[(2,4-difluorophenoxy)-difluoromethyl]-1-ethylbenzimidazol-5-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456353
N-[4-[2-(3-chloro-6-methoxy-2-pyridinyl)propan-2-yloxy]-3-fluorophenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 126720334
1,1-difluorocyclohexane;N-[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]acetamide
CID 143204055
2-tert-butyl-5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazole
CID 46309807
3-(5-chloro-1-propylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-ol
CID 79873183
5-chloro-2-(1-chloroethyl)-1-ethylbenzimidazole
CID 43666414
1-[5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazol-2-yl]ethanol
CID 46309801

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol?
The IUPAC name of 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol (CID 145279880) is 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol.
What is the SMILES notation for 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol?
The canonical SMILES for 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol is CCn1c(C(C)(C)Oc2ccc(NC(Cc3ccc(C(C)(F)C(C)O)cc3)=C3CC3)cc2P)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol?
The InChIKey is SUCZMPIBFJZKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN3O2P/c1-6-38-28-15-13-24(34)18-27(28)37-31(38)32(3,4)40-29-16-14-25(19-30(29)41)36-26(22-9-10-22)17-21-7-11-23(12-8-21)33(5,35)20(2)39/h7-8,11-16,18-20,36,39H,6,9-10,17,41H2,1-5H3.
What are the key properties of 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol?
3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol has a molecular weight of 594.11 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[2-(5-chloro-1-ethylbenzimidazol-2-yl)propan-2-yloxy]-3-phosphanylanilino]-2-cyclopropylideneethyl]phenyl]-3-fluorobutan-2-ol is sourced from PubChem (CID 145279880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).