benzhydryl 2-hydroxybut-2-enoate

C17H16O3 — CID 154093504

IUPACbenzhydryl 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-2-15(18)17(19)20-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12,16,18H,1H3
InChIKeyVMSMYIRFWFNYGW-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.78
Rot. Bonds4

About benzhydryl 2-hydroxybut-2-enoate

benzhydryl 2-hydroxybut-2-enoate (PubChem CID 154093504) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is benzhydryl 2-hydroxybut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-hydroxybut-2-enoate
PubChem CID154093504
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namebenzhydryl 2-hydroxybut-2-enoate
SMILESCC=C(O)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O3/c1-2-15(18)17(19)20-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12,16,18H,1H3
InChIKeyVMSMYIRFWFNYGW-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dibenzhydryl (E)-but-2-enedioate
CID 19073748
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
CID 122219133
benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate
CID 174740181
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl 2,2-dichloroacetate
CID 102144827
[(4-methylphenyl)-phenylmethyl] phenyl carbonate
CID 23655369
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-hydroxybut-2-enoate?
The IUPAC name of benzhydryl 2-hydroxybut-2-enoate (CID 154093504) is benzhydryl 2-hydroxybut-2-enoate.
What is the SMILES notation for benzhydryl 2-hydroxybut-2-enoate?
The canonical SMILES for benzhydryl 2-hydroxybut-2-enoate is CC=C(O)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-hydroxybut-2-enoate?
The InChIKey is VMSMYIRFWFNYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-15(18)17(19)20-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12,16,18H,1H3.
What are the key properties of benzhydryl 2-hydroxybut-2-enoate?
benzhydryl 2-hydroxybut-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-hydroxybut-2-enoate is sourced from PubChem (CID 154093504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).