3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid

C21H20O7 — CID 175357471

IUPAC3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid
SMILESC=CC(=O)OCCc1cc(C(=O)O)c(C(=O)O)c(CCO)c1-c1ccccc1
InChIInChI=1S/C21H20O7/c1-2-17(23)28-11-9-14-12-16(20(24)25)19(21(26)27)15(8-10-22)18(14)13-6-4-3-5-7-13/h2-7,12,22H,1,8-11H2,(H,24,25)(H,26,27)
InChIKeyRNMNHJFSWRJUGX-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.56
Rot. Bonds9

About 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid

3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid (PubChem CID 175357471) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid
PubChem CID175357471
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid
SMILESC=CC(=O)OCCc1cc(C(=O)O)c(C(=O)O)c(CCO)c1-c1ccccc1
InChIInChI=1S/C21H20O7/c1-2-17(23)28-11-9-14-12-16(20(24)25)19(21(26)27)15(8-10-22)18(14)13-6-4-3-5-7-13/h2-7,12,22H,1,8-11H2,(H,24,25)(H,26,27)
InChIKeyRNMNHJFSWRJUGX-UHFFFAOYSA-N
XLogP2.56
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-3-(2-prop-2-enoyloxyethyl)terephthalic acid
CID 140978667
2-[5-(2-ethylphenyl)-2-[4-(2-hydroxyethyl)phenyl]-3-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
CID 134200594
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(2-chlorophenyl)ethyl prop-2-enoate
CID 18316827
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid
CID 174622074
6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid
CID 54047527
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
2-[2-(2-hydroxyethoxy)phenoxy]ethyl prop-2-enoate
CID 147852586
1-hydroxy-4-(2-prop-2-enoyloxyethyl)naphthalene-2,3-dicarboxylic acid;propyl prop-2-enoate
CID 67704213
4-(2-hydroxyethyl)-2-(oxiran-2-yloxycarbonyl)-3-(2-prop-2-enoyloxyethyl)benzoic acid
CID 142722568

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid?
The IUPAC name of 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid (CID 175357471) is 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid.
What is the SMILES notation for 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid?
The canonical SMILES for 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid is C=CC(=O)OCCc1cc(C(=O)O)c(C(=O)O)c(CCO)c1-c1ccccc1.
What is the InChIKey of 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid?
The InChIKey is RNMNHJFSWRJUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-2-17(23)28-11-9-14-12-16(20(24)25)19(21(26)27)15(8-10-22)18(14)13-6-4-3-5-7-13/h2-7,12,22H,1,8-11H2,(H,24,25)(H,26,27).
What are the key properties of 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid?
3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid has a molecular weight of 384.38 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid is sourced from PubChem (CID 175357471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).