(E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid

C27H22O3 — CID 21198692

IUPAC(E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIInChI=1S/C27H22O3/c28-27(29)15-13-22-8-4-5-9-23(22)16-21-10-11-25-18-26(14-12-24(25)17-21)30-19-20-6-2-1-3-7-20/h1-15,17-18H,16,19H2,(H,28,29)/b15-13+
InChIKeyPVEDRJQMQCUOOM-FYWRMAATSA-N
MW394.47 g/mol
LogP6.11
Rot. Bonds7

About (E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 21198692) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID21198692
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name(E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIInChI=1S/C27H22O3/c28-27(29)15-13-22-8-4-5-9-23(22)16-21-10-11-25-18-26(14-12-24(25)17-21)30-19-20-6-2-1-3-7-20/h1-15,17-18H,16,19H2,(H,28,29)/b15-13+
InChIKeyPVEDRJQMQCUOOM-FYWRMAATSA-N
XLogP6.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid (CID 21198692) is (E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1.
What is the InChIKey of (E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is PVEDRJQMQCUOOM-FYWRMAATSA-N. The full InChI is InChI=1S/C27H22O3/c28-27(29)15-13-22-8-4-5-9-23(22)16-21-10-11-25-18-26(14-12-24(25)17-21)30-19-20-6-2-1-3-7-20/h1-15,17-18H,16,19H2,(H,28,29)/b15-13+.
What are the key properties of (E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 394.47 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(6-phenylmethoxynaphthalen-2-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 21198692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).