2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid

C20H19ClO7 — CID 68674202

IUPAC2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
SMILESC=CCOc1ccc(CC(=O)O)cc1Cl.CC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C11H11ClO3.C9H8O4/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-4,6H,1,5,7H2,(H,13,14);2-5H,1H3,(H,11,12)
InChIKeyXEHCVUKWMKQLPB-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.84
Rot. Bonds7

About 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid

2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid (PubChem CID 68674202) has the molecular formula C20H19ClO7 and a molecular weight of 406.82 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
PubChem CID68674202
Molecular FormulaC20H19ClO7
Molecular Weight406.82 g/mol
Exact Mass406.08
IUPAC Name2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
SMILESC=CCOc1ccc(CC(=O)O)cc1Cl.CC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C11H11ClO3.C9H8O4/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-4,6H,1,5,7H2,(H,13,14);2-5H,1H3,(H,11,12)
InChIKeyXEHCVUKWMKQLPB-UHFFFAOYSA-N
XLogP3.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941
sodium;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173362845
2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid
CID 141066385
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
2-acetyloxybenzoic acid;ethene
CID 67877309
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
methyl 2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]acetate
CID 12796233
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid?
The IUPAC name of 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid (CID 68674202) is 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid.
What is the SMILES notation for 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid?
The canonical SMILES for 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid is C=CCOc1ccc(CC(=O)O)cc1Cl.CC(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid?
The InChIKey is XEHCVUKWMKQLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3.C9H8O4/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-4,6H,1,5,7H2,(H,13,14);2-5H,1H3,(H,11,12).
What are the key properties of 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid?
2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid has a molecular weight of 406.82 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid is sourced from PubChem (CID 68674202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).