(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid

C19H18O5 — CID 68858206

IUPAC(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
SMILESCOC(=O)/C(=C/c1cccc(OCc2ccccc2)c1)CC(=O)O
InChIInChI=1S/C19H18O5/c1-23-19(22)16(12-18(20)21)10-15-8-5-9-17(11-15)24-13-14-6-3-2-4-7-14/h2-11H,12-13H2,1H3,(H,20,21)/b16-10+
InChIKeyMOENVLLXCQZPQW-MHWRWJLKSA-N
MW326.35 g/mol
LogP3.30
Rot. Bonds7

About (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid

(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid (PubChem CID 68858206) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
PubChem CID68858206
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
SMILESCOC(=O)/C(=C/c1cccc(OCc2ccccc2)c1)CC(=O)O
InChIInChI=1S/C19H18O5/c1-23-19(22)16(12-18(20)21)10-15-8-5-9-17(11-15)24-13-14-6-3-2-4-7-14/h2-11H,12-13H2,1H3,(H,20,21)/b16-10+
InChIKeyMOENVLLXCQZPQW-MHWRWJLKSA-N
XLogP3.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-ethoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 59590470
benzene;3-methoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 174348004
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
(Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid
CID 68675034
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
(E)-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 102534265
1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 24721025
1-(2-ethoxyprop-1-enyl)-3-phenylmethoxybenzene
CID 57058324

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid?
The IUPAC name of (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid (CID 68858206) is (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid is COC(=O)/C(=C/c1cccc(OCc2ccccc2)c1)CC(=O)O.
What is the InChIKey of (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid?
The InChIKey is MOENVLLXCQZPQW-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H18O5/c1-23-19(22)16(12-18(20)21)10-15-8-5-9-17(11-15)24-13-14-6-3-2-4-7-14/h2-11H,12-13H2,1H3,(H,20,21)/b16-10+.
What are the key properties of (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid?
(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 68858206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).