3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C25H17ClO4 — CID 70015594

IUPAC3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Oc2c(-c3ccc(O)c(Cl)c3)ccc3ccccc23)cc1
InChIInChI=1S/C25H17ClO4/c26-22-15-18(9-13-23(22)27)21-12-8-17-3-1-2-4-20(17)25(21)30-19-10-5-16(6-11-19)7-14-24(28)29/h1-15,27H,(H,28,29)
InChIKeyYITMIJSELFUWJK-UHFFFAOYSA-N
MW416.86 g/mol
LogP6.76
Rot. Bonds5

About 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 70015594) has the molecular formula C25H17ClO4 and a molecular weight of 416.86 g/mol. Its IUPAC name is 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID70015594
Molecular FormulaC25H17ClO4
Molecular Weight416.86 g/mol
Exact Mass416.08
IUPAC Name3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Oc2c(-c3ccc(O)c(Cl)c3)ccc3ccccc23)cc1
InChIInChI=1S/C25H17ClO4/c26-22-15-18(9-13-23(22)27)21-12-8-17-3-1-2-4-20(17)25(21)30-19-10-5-16(6-11-19)7-14-24(28)29/h1-15,27H,(H,28,29)
InChIKeyYITMIJSELFUWJK-UHFFFAOYSA-N
XLogP6.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 56.76
H-Bond Donors ≤ 52
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-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014901
3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014578
ethyl 3-[4-(2-phenylnaphthalen-1-yl)oxyphenyl]prop-2-enoate
CID 70016911
(E)-4-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]but-3-enoic acid
CID 70015260
4-[4-[2-(4-fluorophenyl)-6-hydroxynaphthalen-1-yl]oxyphenyl]but-3-enoic acid
CID 70014882
ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017507
ethyl 3-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017459
(E)-3-(3-chloro-4-hydroxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 52771858
[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl] but-3-enoate
CID 67602837
1-phenoxynaphthalen-2-ol
CID 5271325
3-[4-(2,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 22684235
2-chloro-4-(2-chloronaphthalen-1-yl)phenol
CID 174790490

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 70015594) is 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Oc2c(-c3ccc(O)c(Cl)c3)ccc3ccccc23)cc1.
What is the InChIKey of 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is YITMIJSELFUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClO4/c26-22-15-18(9-13-23(22)27)21-12-8-17-3-1-2-4-20(17)25(21)30-19-10-5-16(6-11-19)7-14-24(28)29/h1-15,27H,(H,28,29).
What are the key properties of 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 416.86 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 70015594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).