3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid

C18H16O5 — CID 57319289

IUPAC3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C18H16O5/c19-17(20)9-7-15-10-14(11-18(21)22)6-8-16(15)23-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)(H,21,22)
InChIKeyDZODDPWUFIZPJI-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.99
Rot. Bonds7

About 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid

3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid (PubChem CID 57319289) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
PubChem CID57319289
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C18H16O5/c19-17(20)9-7-15-10-14(11-18(21)22)6-8-16(15)23-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)(H,21,22)
InChIKeyDZODDPWUFIZPJI-UHFFFAOYSA-N
XLogP2.99
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethoxy-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68884286
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
CID 67444896
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68631589
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
methyl (Z)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoate
CID 10646909
3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid
CID 67441120

Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid (CID 57319289) is 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(CC(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid?
The InChIKey is DZODDPWUFIZPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c19-17(20)9-7-15-10-14(11-18(21)22)6-8-16(15)23-12-13-4-2-1-3-5-13/h1-10H,11-12H2,(H,19,20)(H,21,22).
What are the key properties of 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid?
3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid has a molecular weight of 312.32 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethyl)-2-phenylmethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 57319289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).