2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid

C25H32O4 — CID 66940716

IUPAC2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)c1ccc(OCC2CC2)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C25H32O4/c1-4-5-17(2)14-23(25(26)27)20-10-13-24(29-16-18-6-7-18)22(15-20)19-8-11-21(28-3)12-9-19/h8-13,15,17-18,23H,4-7,14,16H2,1-3H3,(H,26,27)
InChIKeyBMKUNKMMGLXYPC-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.15
Rot. Bonds11

About 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid

2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid (PubChem CID 66940716) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid
PubChem CID66940716
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid
SMILESCCCC(C)CC(C(=O)O)c1ccc(OCC2CC2)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C25H32O4/c1-4-5-17(2)14-23(25(26)27)20-10-13-24(29-16-18-6-7-18)22(15-20)19-8-11-21(28-3)12-9-19/h8-13,15,17-18,23H,4-7,14,16H2,1-3H3,(H,26,27)
InChIKeyBMKUNKMMGLXYPC-UHFFFAOYSA-N
XLogP6.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylpentanoate
CID 58150533
2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid
CID 58150506
ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate
CID 58150497
2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]-4-methylpentanoic acid
CID 66940615
3-[4-(cyclohexylmethoxy)-3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 141008558
3-cyclopropyl-2-[3-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)phenyl]propanoic acid
CID 66940755
3-[4-(cyclohexylmethoxy)-3-(6-hydroxynaphthalen-2-yl)phenyl]-2-methylpropanoic acid
CID 68825492
4-ethoxy-3-(4-methoxyphenyl)benzoic acid
CID 110282209
2-(4-chlorophenyl)-4-methylheptanoic acid
CID 79434395
2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid
CID 66940640
2-[[2-(cyclopropylmethoxy)-4-methoxybenzoyl]amino]hexanoic acid
CID 120689881
2-[4-(cyclopropylmethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanal
CID 88975610

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid?
The IUPAC name of 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid (CID 66940716) is 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid.
What is the SMILES notation for 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid?
The canonical SMILES for 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid is CCCC(C)CC(C(=O)O)c1ccc(OCC2CC2)c(-c2ccc(OC)cc2)c1.
What is the InChIKey of 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid?
The InChIKey is BMKUNKMMGLXYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-4-5-17(2)14-23(25(26)27)20-10-13-24(29-16-18-6-7-18)22(15-20)19-8-11-21(28-3)12-9-19/h8-13,15,17-18,23H,4-7,14,16H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid?
2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid has a molecular weight of 396.53 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethoxy)-3-(4-methoxyphenyl)phenyl]-4-methylheptanoic acid is sourced from PubChem (CID 66940716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).