methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate

C18H17ClO4 — CID 11461735

IUPACmethyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C18H17ClO4/c1-12(18(21)22-2)17(20)15-10-14(19)8-9-16(15)23-11-13-6-4-3-5-7-13/h3-10,17,20H,1,11H2,2H3
InChIKeyUBNNHBDKWOREFS-UHFFFAOYSA-N
MW332.78 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate

methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 11461735) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate
PubChem CID11461735
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Namemethyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C18H17ClO4/c1-12(18(21)22-2)17(20)15-10-14(19)8-9-16(15)23-11-13-6-4-3-5-7-13/h3-10,17,20H,1,11H2,2H3
InChIKeyUBNNHBDKWOREFS-UHFFFAOYSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-phenylmethoxyphenyl)-N-methylethanamine
CID 62073023
(1R)-1-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethanol
CID 63364382
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
[5-chloro-2-(2,2-dimethylpropylamino)phenyl]-(2-phenylmethoxyphenyl)methanol
CID 23110461
(1S)-1-[5-chloro-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanol
CID 78944255
1-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethanol
CID 55031626
2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
CID 161338624
methyl (2S)-2-amino-2-[2-[(3-chlorophenyl)methoxy]phenyl]acetate
CID 125466806
(1R)-1-[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 63364333
(1R)-1-[5-chloro-2-(2-phenylethoxy)phenyl]ethanol
CID 78931026
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate (CID 11461735) is methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is UBNNHBDKWOREFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-12(18(21)22-2)17(20)15-10-14(19)8-9-16(15)23-11-13-6-4-3-5-7-13/h3-10,17,20H,1,11H2,2H3.
What are the key properties of methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate?
methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 332.78 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 11461735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).