(2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid

C22H24O5 — CID 134955624

IUPAC(2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid
SMILESCCCC/C(C(=O)O)=C(\c1ccc(OC)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H24O5/c1-4-5-6-20(22(24)25)21(16-7-11-18(26-3)12-8-16)17-9-13-19(14-10-17)27-15(2)23/h7-14H,4-6H2,1-3H3,(H,24,25)/b21-20-
InChIKeyPCMZSJLEHRSMHQ-MRCUWXFGSA-N
MW368.43 g/mol
LogP4.70
Rot. Bonds8

About (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid

(2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid (PubChem CID 134955624) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid
PubChem CID134955624
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid
SMILESCCCC/C(C(=O)O)=C(\c1ccc(OC)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H24O5/c1-4-5-6-20(22(24)25)21(16-7-11-18(26-3)12-8-16)17-9-13-19(14-10-17)27-15(2)23/h7-14H,4-6H2,1-3H3,(H,24,25)/b21-20-
InChIKeyPCMZSJLEHRSMHQ-MRCUWXFGSA-N
XLogP4.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate
CID 10730196
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
2-benzhydrylidenedecanoic acid
CID 174668181
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
4-pentanoyloxybenzoic acid
CID 22756882
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-methoxyphenyl)nonan-1-one
CID 3628625

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid?
The IUPAC name of (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid (CID 134955624) is (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid.
What is the SMILES notation for (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid?
The canonical SMILES for (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid is CCCC/C(C(=O)O)=C(\c1ccc(OC)cc1)c1ccc(OC(C)=O)cc1.
What is the InChIKey of (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid?
The InChIKey is PCMZSJLEHRSMHQ-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H24O5/c1-4-5-6-20(22(24)25)21(16-7-11-18(26-3)12-8-16)17-9-13-19(14-10-17)27-15(2)23/h7-14H,4-6H2,1-3H3,(H,24,25)/b21-20-.
What are the key properties of (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid?
(2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid has a molecular weight of 368.43 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-acetyloxyphenyl)-(4-methoxyphenyl)methylidene]hexanoic acid is sourced from PubChem (CID 134955624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).