4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid

C17H17ClO4 — CID 175327648

IUPAC4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(c2ccccc2)C(Cl)=CC1(O)C1(O)CCC1
InChIInChI=1S/C17H17ClO4/c18-14-10-17(22,16(21)7-4-8-16)13(15(19)20)9-12(14)11-5-2-1-3-6-11/h1-3,5-6,9-10,13,21-22H,4,7-8H2,(H,19,20)
InChIKeyNAQAJEHYJXDQGY-UHFFFAOYSA-N
MW320.77 g/mol
LogP2.55
Rot. Bonds3

About 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid

4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175327648) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175327648
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Name4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(c2ccccc2)C(Cl)=CC1(O)C1(O)CCC1
InChIInChI=1S/C17H17ClO4/c18-14-10-17(22,16(21)7-4-8-16)13(15(19)20)9-12(14)11-5-2-1-3-6-11/h1-3,5-6,9-10,13,21-22H,4,7-8H2,(H,19,20)
InChIKeyNAQAJEHYJXDQGY-UHFFFAOYSA-N
XLogP2.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 175327648) is 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(c2ccccc2)C(Cl)=CC1(O)C1(O)CCC1.
What is the InChIKey of 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NAQAJEHYJXDQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4/c18-14-10-17(22,16(21)7-4-8-16)13(15(19)20)9-12(14)11-5-2-1-3-6-11/h1-3,5-6,9-10,13,21-22H,4,7-8H2,(H,19,20).
What are the key properties of 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 320.77 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175327648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).