2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid

C30H32O6 — CID 67621689

IUPAC2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCCC(CC(Oc1cc(OCc2ccccc2)ccc1C=CC(=O)OC)c1ccccc1C)C(=O)O
InChIInChI=1S/C30H32O6/c1-4-23(30(32)33)18-28(26-13-9-8-10-21(26)2)36-27-19-25(35-20-22-11-6-5-7-12-22)16-14-24(27)15-17-29(31)34-3/h5-17,19,23,28H,4,18,20H2,1-3H3,(H,32,33)
InChIKeyFSHZMEASQIGMBL-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.38
Rot. Bonds12

About 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid

2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 67621689) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID67621689
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCCC(CC(Oc1cc(OCc2ccccc2)ccc1C=CC(=O)OC)c1ccccc1C)C(=O)O
InChIInChI=1S/C30H32O6/c1-4-23(30(32)33)18-28(26-13-9-8-10-21(26)2)36-27-19-25(35-20-22-11-6-5-7-12-22)16-14-24(27)15-17-29(31)34-3/h5-17,19,23,28H,4,18,20H2,1-3H3,(H,32,33)
InChIKeyFSHZMEASQIGMBL-UHFFFAOYSA-N
XLogP6.38
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate
CID 91160431
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
3-(2-ethoxy-4-methoxyphenyl)-1-(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826570
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
methyl 3-[2-[1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
CID 57242978
ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
CID 54459702
methyl (E)-3-[2-[(E)-1-acetyloxy-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoate
CID 22008976
ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
CID 88581651

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid (CID 67621689) is 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid is CCC(CC(Oc1cc(OCc2ccccc2)ccc1C=CC(=O)OC)c1ccccc1C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is FSHZMEASQIGMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O6/c1-4-23(30(32)33)18-28(26-13-9-8-10-21(26)2)36-27-19-25(35-20-22-11-6-5-7-12-22)16-14-24(27)15-17-29(31)34-3/h5-17,19,23,28H,4,18,20H2,1-3H3,(H,32,33).
What are the key properties of 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid?
2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 488.58 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(3-methoxy-3-oxoprop-1-enyl)-5-phenylmethoxyphenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 67621689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).