ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate

C21H24O4 — CID 91601076

IUPACethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)OC(C)C
InChIInChI=1S/C21H24O4/c1-4-23-21(22)20(25-16(2)3)14-17-10-12-19(13-11-17)24-15-18-8-6-5-7-9-18/h5-14,16H,4,15H2,1-3H3
InChIKeyKIBRQIKJBBOAOW-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.59
Rot. Bonds8

About ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate

ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate (PubChem CID 91601076) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
PubChem CID91601076
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Nameethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)OC(C)C
InChIInChI=1S/C21H24O4/c1-4-23-21(22)20(25-16(2)3)14-17-10-12-19(13-11-17)24-15-18-8-6-5-7-9-18/h5-14,16H,4,15H2,1-3H3
InChIKeyKIBRQIKJBBOAOW-UHFFFAOYSA-N
XLogP4.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethanamine;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177701
methanamine;2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177580
2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid;N-propan-2-ylpropan-2-amine
CID 173177587
azane;(Z)-2-methoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 173177562
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
CID 79323761
(Z)-2-hexoxy-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 22557668
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl (Z)-2-ethoxy-3-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 68616308
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate?
The IUPAC name of ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate (CID 91601076) is ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate?
The canonical SMILES for ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate is CCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)OC(C)C.
What is the InChIKey of ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate?
The InChIKey is KIBRQIKJBBOAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-23-21(22)20(25-16(2)3)14-17-10-12-19(13-11-17)24-15-18-8-6-5-7-9-18/h5-14,16H,4,15H2,1-3H3.
What are the key properties of ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate?
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate is sourced from PubChem (CID 91601076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).