3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid

C21H17BrO4 — CID 3277836

IUPAC3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C21H17BrO4/c1-25-19-12-14(9-10-20(23)24)11-18(22)21(19)26-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3,(H,23,24)
InChIKeyYLPOSCWZIYZGAP-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.29
Rot. Bonds6

About 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid

3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 3277836) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID3277836
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C21H17BrO4/c1-25-19-12-14(9-10-20(23)24)11-18(22)21(19)26-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3,(H,23,24)
InChIKeyYLPOSCWZIYZGAP-UHFFFAOYSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride
CID 91685377
(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 91685378
2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]guanidine
CID 2716663
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 124539366
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061286

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid (CID 3277836) is 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is YLPOSCWZIYZGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO4/c1-25-19-12-14(9-10-20(23)24)11-18(22)21(19)26-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 413.27 g/mol, XLogP of 5.29, 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-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 3277836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).