3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid

C15H18ClNO2 — CID 134548559

IUPAC3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid
SMILESC=Cc1cc(C(=O)O)cc(Cl)c1CN1CCCCC1
InChIInChI=1S/C15H18ClNO2/c1-2-11-8-12(15(18)19)9-14(16)13(11)10-17-6-4-3-5-7-17/h2,8-9H,1,3-7,10H2,(H,18,19)
InChIKeyRGNHLYCWNSADNP-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.67
Rot. Bonds4

About 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid

3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid (PubChem CID 134548559) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid
PubChem CID134548559
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid
SMILESC=Cc1cc(C(=O)O)cc(Cl)c1CN1CCCCC1
InChIInChI=1S/C15H18ClNO2/c1-2-11-8-12(15(18)19)9-14(16)13(11)10-17-6-4-3-5-7-17/h2,8-9H,1,3-7,10H2,(H,18,19)
InChIKeyRGNHLYCWNSADNP-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethenyl-4-(piperidin-1-ylmethyl)-5-(trifluoromethyl)benzoic acid
CID 134548613
3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 134548703
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
CID 82830554
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
3,5-dichloro-4-prop-2-enoyloxybenzoic acid
CID 146222722
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid?
The IUPAC name of 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid (CID 134548559) is 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid is C=Cc1cc(C(=O)O)cc(Cl)c1CN1CCCCC1.
What is the InChIKey of 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid?
The InChIKey is RGNHLYCWNSADNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-2-11-8-12(15(18)19)9-14(16)13(11)10-17-6-4-3-5-7-17/h2,8-9H,1,3-7,10H2,(H,18,19).
What are the key properties of 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid?
3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid has a molecular weight of 279.77 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 134548559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).