benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid

C19H22O7 — CID 175541884

IUPACbenzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid
SMILESC=CC(=O)OCCO.O=C(O)Cc1ccccc1.Oc1ccccc1O
InChIInChI=1S/C8H8O2.C6H6O2.C5H8O3/c9-8(10)6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8;1-2-5(7)8-4-3-6/h1-5H,6H2,(H,9,10);1-4,7-8H;2,6H,1,3-4H2
InChIKeyDPUOOCWRJAGOAW-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.12
Rot. Bonds5

About benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid

benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid (PubChem CID 175541884) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid.

Molecular Properties

Compound Namebenzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid
PubChem CID175541884
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Namebenzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid
SMILESC=CC(=O)OCCO.O=C(O)Cc1ccccc1.Oc1ccccc1O
InChIInChI=1S/C8H8O2.C6H6O2.C5H8O3/c9-8(10)6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8;1-2-5(7)8-4-3-6/h1-5H,6H2,(H,9,10);1-4,7-8H;2,6H,1,3-4H2
InChIKeyDPUOOCWRJAGOAW-UHFFFAOYSA-N
XLogP2.12
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 173025199
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2-(4-benzylphenyl)ethyl prop-2-enoate
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2-[2-(2-hydroxyethoxy)phenoxy]ethyl prop-2-enoate
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CID 70638018
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
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CID 18943210
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
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CID 162086806

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid?
The IUPAC name of benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid (CID 175541884) is benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid.
What is the SMILES notation for benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid?
The canonical SMILES for benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid is C=CC(=O)OCCO.O=C(O)Cc1ccccc1.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid?
The InChIKey is DPUOOCWRJAGOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H6O2.C5H8O3/c9-8(10)6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8;1-2-5(7)8-4-3-6/h1-5H,6H2,(H,9,10);1-4,7-8H;2,6H,1,3-4H2.
What are the key properties of benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid?
benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid has a molecular weight of 362.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;2-hydroxyethyl prop-2-enoate;2-phenylacetic acid is sourced from PubChem (CID 175541884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).