2-benzhydryloxycarbonylbut-3-enoic acid

C18H16O4 — CID 174510218

IUPAC2-benzhydryloxycarbonylbut-3-enoic acid
SMILESC=CC(C(=O)O)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4/c1-2-15(17(19)20)18(21)22-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12,15-16H,1H2,(H,19,20)
InChIKeyLTNYDYGHUXEIRR-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.21
Rot. Bonds6

About 2-benzhydryloxycarbonylbut-3-enoic acid

2-benzhydryloxycarbonylbut-3-enoic acid (PubChem CID 174510218) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-benzhydryloxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name2-benzhydryloxycarbonylbut-3-enoic acid
PubChem CID174510218
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name2-benzhydryloxycarbonylbut-3-enoic acid
SMILESC=CC(C(=O)O)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4/c1-2-15(17(19)20)18(21)22-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12,15-16H,1H2,(H,19,20)
InChIKeyLTNYDYGHUXEIRR-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl 2,2-dichloroacetate
CID 102144827
dibenzhydryl (E)-but-2-enedioate
CID 19073748
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl 2-hydroxybut-2-enoate
CID 154093504
benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353
benzhydryl 2,2,2-triphenylacetate
CID 126186590
benzhydryl 1-hydroxycyclopropane-1-carboxylate
CID 125496378
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxycarbonylbut-3-enoic acid?
The IUPAC name of 2-benzhydryloxycarbonylbut-3-enoic acid (CID 174510218) is 2-benzhydryloxycarbonylbut-3-enoic acid.
What is the SMILES notation for 2-benzhydryloxycarbonylbut-3-enoic acid?
The canonical SMILES for 2-benzhydryloxycarbonylbut-3-enoic acid is C=CC(C(=O)O)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryloxycarbonylbut-3-enoic acid?
The InChIKey is LTNYDYGHUXEIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-2-15(17(19)20)18(21)22-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12,15-16H,1H2,(H,19,20).
What are the key properties of 2-benzhydryloxycarbonylbut-3-enoic acid?
2-benzhydryloxycarbonylbut-3-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxycarbonylbut-3-enoic acid is sourced from PubChem (CID 174510218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).