2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid

C27H20O4 — CID 139602187

IUPAC2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(=O)C=Cc2cc3ccccc3cc2Oc2ccccc2)c1
InChIInChI=1S/C27H20O4/c28-25(22-10-6-7-19(15-22)16-27(29)30)14-13-23-17-20-8-4-5-9-21(20)18-26(23)31-24-11-2-1-3-12-24/h1-15,17-18H,16H2,(H,29,30)
InChIKeyYMRWNTALMNNCLT-UHFFFAOYSA-N
MW408.45 g/mol
LogP6.16
Rot. Bonds7

About 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid

2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid (PubChem CID 139602187) has the molecular formula C27H20O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid
PubChem CID139602187
Molecular FormulaC27H20O4
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(=O)C=Cc2cc3ccccc3cc2Oc2ccccc2)c1
InChIInChI=1S/C27H20O4/c28-25(22-10-6-7-19(15-22)16-27(29)30)14-13-23-17-20-8-4-5-9-21(20)18-26(23)31-24-11-2-1-3-12-24/h1-15,17-18H,16H2,(H,29,30)
InChIKeyYMRWNTALMNNCLT-UHFFFAOYSA-N
XLogP6.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 56.16
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

2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
CID 139602199
1-(3-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 67385176
3-[2-[3-[3-(carboxymethyl)phenyl]-3-oxoprop-1-enyl]-6-[4-(4-methoxyphenoxy)butoxy]phenoxy]propanoic acid
CID 175354946
3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 57319289
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
N-(2,6-diethylphenyl)-2-[3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 139602210
(E)-3-(4-phenoxyphenyl)-1-phenylprop-2-en-1-one
CID 6440216
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981
(E)-1-(3-methoxyphenyl)-5-phenylpent-2-en-1-one
CID 162676088
3-[2-[3-(3-phenoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid
CID 70238101
2-(3-fluorooxyphenyl)acetic acid
CID 69494655

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid (CID 139602187) is 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid is O=C(O)Cc1cccc(C(=O)C=Cc2cc3ccccc3cc2Oc2ccccc2)c1.
What is the InChIKey of 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid?
The InChIKey is YMRWNTALMNNCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O4/c28-25(22-10-6-7-19(15-22)16-27(29)30)14-13-23-17-20-8-4-5-9-21(20)18-26(23)31-24-11-2-1-3-12-24/h1-15,17-18H,16H2,(H,29,30).
What are the key properties of 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid?
2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid has a molecular weight of 408.45 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-phenoxynaphthalen-2-yl)prop-2-enoyl]phenyl]acetic acid is sourced from PubChem (CID 139602187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).