(E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C27H22O4 — CID 11517134

IUPAC(E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCOCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C27H22O4/c1-30-18-22-17-21-9-5-6-10-24(21)27(26(22)20-7-3-2-4-8-20)31-23-14-11-19(12-15-23)13-16-25(28)29/h2-17H,18H2,1H3,(H,28,29)/b16-13+
InChIKeyGPFIKCYCCKWZTJ-DTQAZKPQSA-N
MW410.47 g/mol
LogP6.54
Rot. Bonds7

About (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 11517134) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID11517134
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Name(E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCOCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C27H22O4/c1-30-18-22-17-21-9-5-6-10-24(21)27(26(22)20-7-3-2-4-8-20)31-23-14-11-19(12-15-23)13-16-25(28)29/h2-17H,18H2,1H3,(H,28,29)/b16-13+
InChIKeyGPFIKCYCCKWZTJ-DTQAZKPQSA-N
XLogP6.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 56.54
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 11517134) is (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid is COCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1.
What is the InChIKey of (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is GPFIKCYCCKWZTJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H22O4/c1-30-18-22-17-21-9-5-6-10-24(21)27(26(22)20-7-3-2-4-8-20)31-23-14-11-19(12-15-23)13-16-25(28)29/h2-17H,18H2,1H3,(H,28,29)/b16-13+.
What are the key properties of (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 410.47 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(methoxymethyl)-2-phenylnaphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11517134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).