prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

C20H19ClO4 — CID 91684945

IUPACprop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H19ClO4/c1-3-11-24-19(22)10-9-16-12-17(21)20(18(13-16)23-2)25-14-15-7-5-4-6-8-15/h3-10,12-13H,1,11,14H2,2H3/b10-9+
InChIKeyBZAFAEZQTXCXJY-MDZDMXLPSA-N
MW358.82 g/mol
LogP4.67
Rot. Bonds8

About prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 91684945) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID91684945
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Nameprop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESC=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H19ClO4/c1-3-11-24-19(22)10-9-16-12-17(21)20(18(13-16)23-2)25-14-15-7-5-4-6-8-15/h3-10,12-13H,1,11,14H2,2H3/b10-9+
InChIKeyBZAFAEZQTXCXJY-MDZDMXLPSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 91685340
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 171137551
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155779696
3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide
CID 155779691

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (CID 91684945) is prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is C=CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2)c(OC)c1.
What is the InChIKey of prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is BZAFAEZQTXCXJY-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-3-11-24-19(22)10-9-16-12-17(21)20(18(13-16)23-2)25-14-15-7-5-4-6-8-15/h3-10,12-13H,1,11,14H2,2H3/b10-9+.
What are the key properties of prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 358.82 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91684945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).