3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C26H19ClO4 — CID 70014578

IUPAC3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCOc1ccc2c(Oc3ccc(C=CC(=O)O)cc3)c(-c3ccc(Cl)cc3)ccc2c1
InChIInChI=1S/C26H19ClO4/c1-30-22-12-14-24-19(16-22)7-13-23(18-5-8-20(27)9-6-18)26(24)31-21-10-2-17(3-11-21)4-15-25(28)29/h2-16H,1H3,(H,28,29)
InChIKeyKDTOPSCGPQEIQN-UHFFFAOYSA-N
MW430.89 g/mol
LogP7.06
Rot. Bonds6

About 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid

3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 70014578) has the molecular formula C26H19ClO4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID70014578
Molecular FormulaC26H19ClO4
Molecular Weight430.89 g/mol
Exact Mass430.10
IUPAC Name3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCOc1ccc2c(Oc3ccc(C=CC(=O)O)cc3)c(-c3ccc(Cl)cc3)ccc2c1
InChIInChI=1S/C26H19ClO4/c1-30-22-12-14-24-19(16-22)7-13-23(18-5-8-20(27)9-6-18)26(24)31-21-10-2-17(3-11-21)4-15-25(28)29/h2-16H,1H3,(H,28,29)
InChIKeyKDTOPSCGPQEIQN-UHFFFAOYSA-N
XLogP7.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 57.06
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

ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017507
2-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 67603134
(E)-3-[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014901
2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 67602112
3-[4-[2-(3-chloro-4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70015594
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
ethyl 3-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017459
(E)-4-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]but-3-enoic acid
CID 70015260
[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl] propanoate
CID 67602093
2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 67602790
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 70014578) is 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid is COc1ccc2c(Oc3ccc(C=CC(=O)O)cc3)c(-c3ccc(Cl)cc3)ccc2c1.
What is the InChIKey of 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is KDTOPSCGPQEIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClO4/c1-30-22-12-14-24-19(16-22)7-13-23(18-5-8-20(27)9-6-18)26(24)31-21-10-2-17(3-11-21)4-15-25(28)29/h2-16H,1H3,(H,28,29).
What are the key properties of 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 430.89 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 70014578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).