3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid

C17H13ClO5 — CID 178077193

IUPAC3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(Cl)c(OCc2ccccc2)c(C2OC=CO2)c1
InChIInChI=1S/C17H13ClO5/c18-14-9-12(16(19)20)8-13(17-21-6-7-22-17)15(14)23-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,19,20)
InChIKeyIEBJPPDNXJJNFV-UHFFFAOYSA-N
MW332.74 g/mol
LogP4.13
Rot. Bonds5

About 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid

3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid (PubChem CID 178077193) has the molecular formula C17H13ClO5 and a molecular weight of 332.74 g/mol. Its IUPAC name is 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
PubChem CID178077193
Molecular FormulaC17H13ClO5
Molecular Weight332.74 g/mol
Exact Mass332.05
IUPAC Name3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(Cl)c(OCc2ccccc2)c(C2OC=CO2)c1
InChIInChI=1S/C17H13ClO5/c18-14-9-12(16(19)20)8-13(17-21-6-7-22-17)15(14)23-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,19,20)
InChIKeyIEBJPPDNXJJNFV-UHFFFAOYSA-N
XLogP4.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-dioxol-2-yl)-4-phenylmethoxy-5-(trifluoromethyl)benzoic acid
CID 178077175
3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077157
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077153
methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
3-chloro-5-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]benzoic acid
CID 142600538
4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
CID 54042126

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid (CID 178077193) is 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid is O=C(O)c1cc(Cl)c(OCc2ccccc2)c(C2OC=CO2)c1.
What is the InChIKey of 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
The InChIKey is IEBJPPDNXJJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO5/c18-14-9-12(16(19)20)8-13(17-21-6-7-22-17)15(14)23-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,19,20).
What are the key properties of 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid?
3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid has a molecular weight of 332.74 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 178077193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).