methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate

C16H13BrClNO3 — CID 91686164

IUPACmethyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)c(OCc2cccnc2)c(Br)c1
InChIInChI=1S/C16H13BrClNO3/c1-21-15(20)5-4-11-7-13(17)16(14(18)8-11)22-10-12-3-2-6-19-9-12/h2-9H,10H2,1H3/b5-4+
InChIKeyFTHXQDHPGNORND-SNAWJCMRSA-N
MW382.64 g/mol
LogP4.26
Rot. Bonds5

About methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate

methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 91686164) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
PubChem CID91686164
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Namemethyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cl)c(OCc2cccnc2)c(Br)c1
InChIInChI=1S/C16H13BrClNO3/c1-21-15(20)5-4-11-7-13(17)16(14(18)8-11)22-10-12-3-2-6-19-9-12/h2-9H,10H2,1H3/b5-4+
InChIKeyFTHXQDHPGNORND-SNAWJCMRSA-N
XLogP4.26
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132
prop-2-enyl (E)-3-[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 91685340
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
methyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoate
CID 91685278
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405816
(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91686134
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
methyl 3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682617
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881578
ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91686046
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate (CID 91686164) is methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(Cl)c(OCc2cccnc2)c(Br)c1.
What is the InChIKey of methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is FTHXQDHPGNORND-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c1-21-15(20)5-4-11-7-13(17)16(14(18)8-11)22-10-12-3-2-6-19-9-12/h2-9H,10H2,1H3/b5-4+.
What are the key properties of methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate?
methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 382.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-bromo-5-chloro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 91686164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).