ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate

C20H22O3 — CID 59590524

IUPACethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1cccc(OCc2ccccc2)c1)CC
InChIInChI=1S/C20H22O3/c1-3-18(20(21)22-4-2)13-17-11-8-12-19(14-17)23-15-16-9-6-5-7-10-16/h5-14H,3-4,15H2,1-2H3/b18-13+
InChIKeyKWTZMHYMRYBXOZ-QGOAFFKASA-N
MW310.39 g/mol
LogP4.62
Rot. Bonds7

About ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate

ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate (PubChem CID 59590524) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
PubChem CID59590524
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1cccc(OCc2ccccc2)c1)CC
InChIInChI=1S/C20H22O3/c1-3-18(20(21)22-4-2)13-17-11-8-12-19(14-17)23-15-16-9-6-5-7-10-16/h5-14H,3-4,15H2,1-2H3/b18-13+
InChIKeyKWTZMHYMRYBXOZ-QGOAFFKASA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380
1-(2-ethoxyprop-1-enyl)-3-phenylmethoxybenzene
CID 57058324
(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 68858206
ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118
ethyl 4-(3-phenylmethoxyphenyl)but-3-enoate
CID 170797112
3-ethoxycarbonyl-4-(3-methoxyphenyl)but-3-enoic acid
CID 54425724
ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 3469800

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate?
The IUPAC name of ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate (CID 59590524) is ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate.
What is the SMILES notation for ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate?
The canonical SMILES for ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate is CCOC(=O)/C(=C/c1cccc(OCc2ccccc2)c1)CC.
What is the InChIKey of ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate?
The InChIKey is KWTZMHYMRYBXOZ-QGOAFFKASA-N. The full InChI is InChI=1S/C20H22O3/c1-3-18(20(21)22-4-2)13-17-11-8-12-19(14-17)23-15-16-9-6-5-7-10-16/h5-14H,3-4,15H2,1-2H3/b18-13+.
What are the key properties of ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate?
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate has a molecular weight of 310.39 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate is sourced from PubChem (CID 59590524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).