(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid

C21H24O4 — CID 10617123

IUPAC(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid
SMILESCOc1c(C)c(C)c(OC)c(Cc2ccc(/C=C/C(=O)O)cc2)c1C
InChIInChI=1S/C21H24O4/c1-13-14(2)21(25-5)18(15(3)20(13)24-4)12-17-8-6-16(7-9-17)10-11-19(22)23/h6-11H,12H2,1-5H3,(H,22,23)/b11-10+
InChIKeyFOZAMQBOGCOCFE-ZHACJKMWSA-N
MW340.42 g/mol
LogP4.32
Rot. Bonds6

About (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid (PubChem CID 10617123) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid
PubChem CID10617123
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid
SMILESCOc1c(C)c(C)c(OC)c(Cc2ccc(/C=C/C(=O)O)cc2)c1C
InChIInChI=1S/C21H24O4/c1-13-14(2)21(25-5)18(15(3)20(13)24-4)12-17-8-6-16(7-9-17)10-11-19(22)23/h6-11H,12H2,1-5H3,(H,22,23)/b11-10+
InChIKeyFOZAMQBOGCOCFE-ZHACJKMWSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
CID 69129935
CID 69129935
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 118737782
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
1,2,3,4-tetramethoxy-5-[(4-methoxyphenyl)methyl]-6-methylbenzene
CID 142654799
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid (CID 10617123) is (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid is COc1c(C)c(C)c(OC)c(Cc2ccc(/C=C/C(=O)O)cc2)c1C.
What is the InChIKey of (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is FOZAMQBOGCOCFE-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H24O4/c1-13-14(2)21(25-5)18(15(3)20(13)24-4)12-17-8-6-16(7-9-17)10-11-19(22)23/h6-11H,12H2,1-5H3,(H,22,23)/b11-10+.
What are the key properties of (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10617123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).