methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate

C13H16ClNO3 — CID 118875988

IUPACmethyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate
SMILESCOC(=O)CCNCC=Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)6-8-15-7-2-3-10-9-11(14)4-5-12(10)16/h2-5,9,15-16H,6-8H2,1H3
InChIKeySSYYYJUIUZGMQJ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.21
Rot. Bonds6

About methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate

methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate (PubChem CID 118875988) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate
PubChem CID118875988
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate
SMILESCOC(=O)CCNCC=Cc1cc(Cl)ccc1O
InChIInChI=1S/C13H16ClNO3/c1-18-13(17)6-8-15-7-2-3-10-9-11(14)4-5-12(10)16/h2-5,9,15-16H,6-8H2,1H3
InChIKeySSYYYJUIUZGMQJ-UHFFFAOYSA-N
XLogP2.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid
CID 135145201
methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
CID 81429930
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
CID 19864950
methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
CID 170500761
N-[3-(5-chloro-2-fluorophenyl)prop-2-enyl]acetamide
CID 169464994
methyl 4-(2,5-dichloro-4-hydroxyphenyl)but-3-enoate
CID 170500825
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
methyl 3-(3-acetamidoprop-1-enyl)-4-hydroxybenzoate
CID 169466032
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032
methyl 3-[(2-hydroxyphenyl)methylamino]propanoate
CID 43139758

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate?
The IUPAC name of methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate (CID 118875988) is methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate.
What is the SMILES notation for methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate?
The canonical SMILES for methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate is COC(=O)CCNCC=Cc1cc(Cl)ccc1O.
What is the InChIKey of methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate?
The InChIKey is SSYYYJUIUZGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-13(17)6-8-15-7-2-3-10-9-11(14)4-5-12(10)16/h2-5,9,15-16H,6-8H2,1H3.
What are the key properties of methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate?
methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate has a molecular weight of 269.73 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate is sourced from PubChem (CID 118875988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).