2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid

C18H23ClO3 — CID 70446096

IUPAC2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid
SMILESCC#CCC(C(=O)O)(c1ccc(OC(C)C)c(Cl)c1)C(C)C
InChIInChI=1S/C18H23ClO3/c1-6-7-10-18(12(2)3,17(20)21)14-8-9-16(15(19)11-14)22-13(4)5/h8-9,11-13H,10H2,1-5H3,(H,20,21)
InChIKeyBUUCRXRGTTVVSO-UHFFFAOYSA-N
MW322.83 g/mol
LogP4.52
Rot. Bonds6

About 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid

2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid (PubChem CID 70446096) has the molecular formula C18H23ClO3 and a molecular weight of 322.83 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid
PubChem CID70446096
Molecular FormulaC18H23ClO3
Molecular Weight322.83 g/mol
Exact Mass322.13
IUPAC Name2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid
SMILESCC#CCC(C(=O)O)(c1ccc(OC(C)C)c(Cl)c1)C(C)C
InChIInChI=1S/C18H23ClO3/c1-6-7-10-18(12(2)3,17(20)21)14-8-9-16(15(19)11-14)22-13(4)5/h8-9,11-13H,10H2,1-5H3,(H,20,21)
InChIKeyBUUCRXRGTTVVSO-UHFFFAOYSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 124704375
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
ethyl 2-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoate
CID 105426760
1-amino-2-(3-chloro-4-propan-2-yloxyphenyl)propan-2-ol
CID 82293995
ethyl 2-(3-chloro-4-propan-2-yloxyphenyl)-2-fluoropropanoate
CID 105426766
2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
CID 54793047
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
CID 62231321
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
4-amino-N-(3-chloro-4-propan-2-yloxyphenyl)benzamide
CID 43712010
2-amino-2-(3-chloro-4-propan-2-yloxyphenyl)acetic acid
CID 82478288
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid?
The IUPAC name of 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid (CID 70446096) is 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid.
What is the SMILES notation for 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid?
The canonical SMILES for 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid is CC#CCC(C(=O)O)(c1ccc(OC(C)C)c(Cl)c1)C(C)C.
What is the InChIKey of 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid?
The InChIKey is BUUCRXRGTTVVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO3/c1-6-7-10-18(12(2)3,17(20)21)14-8-9-16(15(19)11-14)22-13(4)5/h8-9,11-13H,10H2,1-5H3,(H,20,21).
What are the key properties of 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid?
2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid has a molecular weight of 322.83 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-yloxyphenyl)-2-propan-2-ylhex-4-ynoic acid is sourced from PubChem (CID 70446096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).