(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid

C18H18O3 — CID 61029647

IUPAC(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(COc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C18H18O3/c1-13-9-14(2)11-16(10-13)12-21-17-6-3-15(4-7-17)5-8-18(19)20/h3-11H,12H2,1-2H3,(H,19,20)/b8-5+
InChIKeySVVFENJLYUXHQR-VMPITWQZSA-N
MW282.34 g/mol
LogP3.98
Rot. Bonds5

About (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 61029647) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID61029647
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1cc(C)cc(COc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C18H18O3/c1-13-9-14(2)11-16(10-13)12-21-17-6-3-15(4-7-17)5-8-18(19)20/h3-11H,12H2,1-2H3,(H,19,20)/b8-5+
InChIKeySVVFENJLYUXHQR-VMPITWQZSA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-[4-(3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 20988627
(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 17245134
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[3,5-bis[(4-ethoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 141162132
3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid
CID 174686439
(Z)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97305645
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 61029647) is (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid is Cc1cc(C)cc(COc2ccc(/C=C/C(=O)O)cc2)c1.
What is the InChIKey of (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is SVVFENJLYUXHQR-VMPITWQZSA-N. The full InChI is InChI=1S/C18H18O3/c1-13-9-14(2)11-16(10-13)12-21-17-6-3-15(4-7-17)5-8-18(19)20/h3-11H,12H2,1-2H3,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 61029647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).