(E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide

C16H13Br2ClN2O2 — CID 91686120

IUPAC(E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2Br)c(Br)c1
InChIInChI=1S/C16H13Br2ClN2O2/c17-12-4-2-1-3-11(12)9-23-16-13(18)7-10(8-14(16)19)5-6-15(22)21-20/h1-8H,9,20H2,(H,21,22)/b6-5+
InChIKeyMSEZTKMCPAPBIK-AATRIKPKSA-N
MW460.55 g/mol
LogP4.45
Rot. Bonds5

About (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide

(E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide (PubChem CID 91686120) has the molecular formula C16H13Br2ClN2O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide
PubChem CID91686120
Molecular FormulaC16H13Br2ClN2O2
Molecular Weight460.55 g/mol
Exact Mass457.90
IUPAC Name(E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2Br)c(Br)c1
InChIInChI=1S/C16H13Br2ClN2O2/c17-12-4-2-1-3-11(12)9-23-16-13(18)7-10(8-14(16)19)5-6-15(22)21-20/h1-8H,9,20H2,(H,21,22)/b6-5+
InChIKeyMSEZTKMCPAPBIK-AATRIKPKSA-N
XLogP4.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91686046
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide
CID 91685179
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]benzohydrazide
CID 91685973
3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685535
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684795
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91686134
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide (CID 91686120) is (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide is NNC(=O)/C=C/c1cc(Cl)c(OCc2ccccc2Br)c(Br)c1.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide?
The InChIKey is MSEZTKMCPAPBIK-AATRIKPKSA-N. The full InChI is InChI=1S/C16H13Br2ClN2O2/c17-12-4-2-1-3-11(12)9-23-16-13(18)7-10(8-14(16)19)5-6-15(22)21-20/h1-8H,9,20H2,(H,21,22)/b6-5+.
What are the key properties of (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide?
(E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide has a molecular weight of 460.55 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide is sourced from PubChem (CID 91686120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).