methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C26H25ClO4 — CID 143156873

IUPACmethyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccc(Cl)cc1COc1cccc(C(C)c2ccccc2)c1
InChIInChI=1S/C26H25ClO4/c1-18(19-8-5-4-6-9-19)20-10-7-11-23(15-20)31-16-21-14-22(27)12-13-24(21)25(17-29-2)26(28)30-3/h4-15,17-18H,16H2,1-3H3/b25-17+
InChIKeyVTQPUFVBQQELEZ-KOEQRZSOSA-N
MW436.94 g/mol
LogP6.23
Rot. Bonds8

About methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 143156873) has the molecular formula C26H25ClO4 and a molecular weight of 436.94 g/mol. Its IUPAC name is methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID143156873
Molecular FormulaC26H25ClO4
Molecular Weight436.94 g/mol
Exact Mass436.14
IUPAC Namemethyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccc(Cl)cc1COc1cccc(C(C)c2ccccc2)c1
InChIInChI=1S/C26H25ClO4/c1-18(19-8-5-4-6-9-19)20-10-7-11-23(15-20)31-16-21-14-22(27)12-13-24(21)25(17-29-2)26(28)30-3/h4-15,17-18H,16H2,1-3H3/b25-17+
InChIKeyVTQPUFVBQQELEZ-KOEQRZSOSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[4-chloro-2-[[3-(N-methylanilino)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 11561204
methyl (E)-2-[4-chloro-2-[(3-morpholin-4-ylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 11546205
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
methyl (E)-3-methoxy-2-[2-[(9-oxofluoren-2-yl)oxymethyl]phenyl]prop-2-enoate
CID 71473031

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 143156873) is methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccc(Cl)cc1COc1cccc(C(C)c2ccccc2)c1.
What is the InChIKey of methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is VTQPUFVBQQELEZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C26H25ClO4/c1-18(19-8-5-4-6-9-19)20-10-7-11-23(15-20)31-16-21-14-22(27)12-13-24(21)25(17-29-2)26(28)30-3/h4-15,17-18H,16H2,1-3H3/b25-17+.
What are the key properties of methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 436.94 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-chloro-2-[[3-(1-phenylethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 143156873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).