(6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate

C16H14O4 — CID 172708153

IUPAC(6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(O)C=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C16H14O4/c1-2-14(17)20-16(19)11-7-6-10-13(16)15(18)12-8-4-3-5-9-12/h2-11,13,19H,1H2
InChIKeyDWMXEFHXTJCAMS-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.03
Rot. Bonds4

About (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate

(6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate (PubChem CID 172708153) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate
PubChem CID172708153
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(O)C=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C16H14O4/c1-2-14(17)20-16(19)11-7-6-10-13(16)15(18)12-8-4-3-5-9-12/h2-11,13,19H,1H2
InChIKeyDWMXEFHXTJCAMS-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6-hydroxy-6-phenylmethoxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 22395583
(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 154355270
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773
(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 160596200
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
(4-benzoyl-1-bromocyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 175019991
[6-(4-aminophenyl)-6-propylcyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 175755614
(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174997196
[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 70209671
(2-oxo-2-phenyl-1-prop-2-enoyloxyethyl) prop-2-enoate
CID 153394937
1-[(Z)-2-fluoro-2-phenylethenyl]-6-methoxycyclohexa-2,4-dien-1-ol
CID 175165244
methyl prop-2-enoate;prop-1-en-2-ylbenzene
CID 18185793

Frequently Asked Questions

What is the IUPAC name of (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate?
The IUPAC name of (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate (CID 172708153) is (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate.
What is the SMILES notation for (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate?
The canonical SMILES for (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate is C=CC(=O)OC1(O)C=CC=CC1C(=O)c1ccccc1.
What is the InChIKey of (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate?
The InChIKey is DWMXEFHXTJCAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-2-14(17)20-16(19)11-7-6-10-13(16)15(18)12-8-4-3-5-9-12/h2-11,13,19H,1H2.
What are the key properties of (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate?
(6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate has a molecular weight of 270.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate is sourced from PubChem (CID 172708153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).