3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid

C23H21ClO4 — CID 20990772

IUPAC3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
SMILESCc1cc(OCCOc2ccc3ccccc3c2C=CC(=O)O)cc(C)c1Cl
InChIInChI=1S/C23H21ClO4/c1-15-13-18(14-16(2)23(15)24)27-11-12-28-21-9-7-17-5-3-4-6-19(17)20(21)8-10-22(25)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)
InChIKeyMMZQIWIQOAWOIU-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.67
Rot. Bonds7

About 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid

3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid (PubChem CID 20990772) has the molecular formula C23H21ClO4 and a molecular weight of 396.87 g/mol. Its IUPAC name is 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
PubChem CID20990772
Molecular FormulaC23H21ClO4
Molecular Weight396.87 g/mol
Exact Mass396.11
IUPAC Name3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid
SMILESCc1cc(OCCOc2ccc3ccccc3c2C=CC(=O)O)cc(C)c1Cl
InChIInChI=1S/C23H21ClO4/c1-15-13-18(14-16(2)23(15)24)27-11-12-28-21-9-7-17-5-3-4-6-19(17)20(21)8-10-22(25)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)
InChIKeyMMZQIWIQOAWOIU-UHFFFAOYSA-N
XLogP5.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-naphthalen-2-yloxyethoxy)naphthalen-1-yl]prop-2-enoic acid
CID 20993650
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 20988708
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 20992748
2-[1-(2-carboxyethenyl)naphthalen-2-yl]oxypropanoic acid
CID 76914309
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid
CID 7139986
(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
CID 107890419
3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22685443
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
2-chloro-5-[2-(2-methoxyphenoxy)ethoxy]-1,3-dimethylbenzene
CID 2284147
(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
CID 67681158
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 175656787

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid (CID 20990772) is 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid is Cc1cc(OCCOc2ccc3ccccc3c2C=CC(=O)O)cc(C)c1Cl.
What is the InChIKey of 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid?
The InChIKey is MMZQIWIQOAWOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO4/c1-15-13-18(14-16(2)23(15)24)27-11-12-28-21-9-7-17-5-3-4-6-19(17)20(21)8-10-22(25)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid?
3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid has a molecular weight of 396.87 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]naphthalen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 20990772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).