3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid

C18H17BrO4 — CID 20986160

IUPAC3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C18H17BrO4/c1-12-5-3-4-6-14(12)11-23-18-15(19)9-13(7-8-17(20)21)10-16(18)22-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeySROQHVSSCXRJHO-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.44
Rot. Bonds6

About 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid

3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 20986160) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID20986160
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C18H17BrO4/c1-12-5-3-4-6-14(12)11-23-18-15(19)9-13(7-8-17(20)21)10-16(18)22-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeySROQHVSSCXRJHO-UHFFFAOYSA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.44
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

3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836
3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 171132356
2-acetamido-3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768072
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 91684969
(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid (CID 20986160) is 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is SROQHVSSCXRJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-12-5-3-4-6-14(12)11-23-18-15(19)9-13(7-8-17(20)21)10-16(18)22-2/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 377.23 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20986160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).