benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate

C17H16O5 — CID 174882954

IUPACbenzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C)cc1O.O=C(O)c1ccccc1
InChIInChI=1S/C10H10O3.C7H6O2/c1-3-10(12)13-9-5-4-7(2)6-8(9)11;8-7(9)6-4-2-1-3-5-6/h3-6,11H,1H2,2H3;1-5H,(H,8,9)
InChIKeyZRCBDVJXRFMGCA-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.18
Rot. Bonds3

About benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate

benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate (PubChem CID 174882954) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate.

Molecular Properties

Compound Namebenzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate
PubChem CID174882954
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Namebenzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C)cc1O.O=C(O)c1ccccc1
InChIInChI=1S/C10H10O3.C7H6O2/c1-3-10(12)13-9-5-4-7(2)6-8(9)11;8-7(9)6-4-2-1-3-5-6/h3-6,11H,1H2,2H3;1-5H,(H,8,9)
InChIKeyZRCBDVJXRFMGCA-UHFFFAOYSA-N
XLogP3.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

benzoic acid;(2-hydroxyphenyl) prop-2-enoate
CID 174625141
(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800
phenyl 4-methyl-2-prop-2-enoyloxybenzoate
CID 89405536
(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
CID 141437960
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
(2-benzoyl-5-hydroxyphenyl) prop-2-enoate
CID 139962678
benzoic acid;4-methylbenzoic acid
CID 71272637
2-(2-hydroxyphenyl)phenol;[2-(2-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160674288
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
CID 141351016
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate?
The IUPAC name of benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate (CID 174882954) is benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate.
What is the SMILES notation for benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate?
The canonical SMILES for benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(C)cc1O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate?
The InChIKey is ZRCBDVJXRFMGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3.C7H6O2/c1-3-10(12)13-9-5-4-7(2)6-8(9)11;8-7(9)6-4-2-1-3-5-6/h3-6,11H,1H2,2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate?
benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate is sourced from PubChem (CID 174882954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).