3,5-dichloro-4-prop-2-enoyloxybenzoic acid

C10H6Cl2O4 — CID 146222722

IUPAC3,5-dichloro-4-prop-2-enoyloxybenzoic acid
SMILESC=CC(=O)Oc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C10H6Cl2O4/c1-2-8(13)16-9-6(11)3-5(10(14)15)4-7(9)12/h2-4H,1H2,(H,14,15)
InChIKeyFSJHFJHSKFRUAQ-UHFFFAOYSA-N
MW261.06 g/mol
LogP2.78
Rot. Bonds3

About 3,5-dichloro-4-prop-2-enoyloxybenzoic acid

3,5-dichloro-4-prop-2-enoyloxybenzoic acid (PubChem CID 146222722) has the molecular formula C10H6Cl2O4 and a molecular weight of 261.06 g/mol. Its IUPAC name is 3,5-dichloro-4-prop-2-enoyloxybenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-prop-2-enoyloxybenzoic acid
PubChem CID146222722
Molecular FormulaC10H6Cl2O4
Molecular Weight261.06 g/mol
Exact Mass259.96
IUPAC Name3,5-dichloro-4-prop-2-enoyloxybenzoic acid
SMILESC=CC(=O)Oc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C10H6Cl2O4/c1-2-8(13)16-9-6(11)3-5(10(14)15)4-7(9)12/h2-4H,1H2,(H,14,15)
InChIKeyFSJHFJHSKFRUAQ-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3,5-Dichloro-4-hydroxybenzoic acid
CID 18749
Methyl 3,5-dichloro-4-hydroxybenzoate
CID 76856
3,5-Dichloro-4-hydroxybenzoic acid ethyl ester
CID 28460
Benzoic acid, 3,5-dichloro-4-methoxy-
CID 721135
Methyl 3-chloro-4-hydroxybenzoate
CID 77580
Methyl 3-chloro-p-anisate
CID 123469
3,5-Dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]benzoic acid
CID 9862799
3-[(2-Chlorophenoxy)methyl]benzoic acid
CID 584778
Benzoic acid, 3,5-dichloro-4-[[(hexadecyloxy)carbonyl]oxy]-, ethyl ester
CID 15131568
3-Chloro-p-anisic acid
CID 169982
3-{[2-Chloro-4-(hydroxymethyl)phenoxy]methyl}benzoic acid
CID 893460
Methyl 3-chloro-4-[(3,4-difluorobenzyl)oxy]benzoate
CID 44570902

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-prop-2-enoyloxybenzoic acid?
The IUPAC name of 3,5-dichloro-4-prop-2-enoyloxybenzoic acid (CID 146222722) is 3,5-dichloro-4-prop-2-enoyloxybenzoic acid.
What is the SMILES notation for 3,5-dichloro-4-prop-2-enoyloxybenzoic acid?
The canonical SMILES for 3,5-dichloro-4-prop-2-enoyloxybenzoic acid is C=CC(=O)Oc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-prop-2-enoyloxybenzoic acid?
The InChIKey is FSJHFJHSKFRUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2O4/c1-2-8(13)16-9-6(11)3-5(10(14)15)4-7(9)12/h2-4H,1H2,(H,14,15).
What are the key properties of 3,5-dichloro-4-prop-2-enoyloxybenzoic acid?
3,5-dichloro-4-prop-2-enoyloxybenzoic acid has a molecular weight of 261.06 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-prop-2-enoyloxybenzoic acid is sourced from PubChem (CID 146222722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).