2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C27H22O5 — CID 67602112

IUPAC2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Oc2c(-c3ccc(OC)cc3)ccc3cc(OC)ccc23)cc1
InChIInChI=1S/C27H22O5/c1-17(27(28)29)18-4-11-22(12-5-18)32-26-24(19-6-9-21(30-2)10-7-19)14-8-20-16-23(31-3)13-15-25(20)26/h4-16H,1H2,2-3H3,(H,28,29)
InChIKeyWVZYKNPIEITYKN-UHFFFAOYSA-N
MW426.47 g/mol
LogP6.41
Rot. Bonds7

About 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 67602112) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID67602112
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Name2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Oc2c(-c3ccc(OC)cc3)ccc3cc(OC)ccc23)cc1
InChIInChI=1S/C27H22O5/c1-17(27(28)29)18-4-11-22(12-5-18)32-26-24(19-6-9-21(30-2)10-7-19)14-8-20-16-23(31-3)13-15-25(20)26/h4-16H,1H2,2-3H3,(H,28,29)
InChIKeyWVZYKNPIEITYKN-UHFFFAOYSA-N
XLogP6.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 67602790
[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl] propanoate
CID 67602093
2-[4-[2-(4-hydroxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 67603232
2-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 67603134
3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014578
[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl] trifluoromethanesulfonate
CID 171446907
2-[3-ethoxy-4-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 22987085
(4-methylphenyl) 4-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]butanoate
CID 70016688
ethyl 3-[4-[2-(4-chlorophenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]prop-2-enoate
CID 70017507
(E)-4-[4-[6-methoxy-2-(3-methoxyphenyl)naphthalen-1-yl]oxyphenyl]but-3-enoic acid
CID 70015260
3-[4-[2-(3-hydroxyphenyl)-6-methoxynaphthalen-1-yl]oxyphenyl]propanoic acid
CID 70014460
3-(6-methoxynaphthalen-2-yl)but-3-en-2-one
CID 142826310

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 67602112) is 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(Oc2c(-c3ccc(OC)cc3)ccc3cc(OC)ccc23)cc1.
What is the InChIKey of 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is WVZYKNPIEITYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-17(27(28)29)18-4-11-22(12-5-18)32-26-24(19-6-9-21(30-2)10-7-19)14-8-20-16-23(31-3)13-15-25(20)26/h4-16H,1H2,2-3H3,(H,28,29).
What are the key properties of 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 426.47 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 67602112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).