4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene

C16H13BrCl2O — CID 63710823

IUPAC4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene
SMILESClc1ccc(C(Br)C2CCOc3ccccc32)cc1Cl
InChIInChI=1S/C16H13BrCl2O/c17-16(10-5-6-13(18)14(19)9-10)12-7-8-20-15-4-2-1-3-11(12)15/h1-6,9,12,16H,7-8H2
InChIKeyJTFPSPZSZXKBFK-UHFFFAOYSA-N
MW372.09 g/mol
LogP6.00
Rot. Bonds2

About 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene

4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene (PubChem CID 63710823) has the molecular formula C16H13BrCl2O and a molecular weight of 372.09 g/mol. Its IUPAC name is 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene
PubChem CID63710823
Molecular FormulaC16H13BrCl2O
Molecular Weight372.09 g/mol
Exact Mass369.95
IUPAC Name4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene
SMILESClc1ccc(C(Br)C2CCOc3ccccc32)cc1Cl
InChIInChI=1S/C16H13BrCl2O/c17-16(10-5-6-13(18)14(19)9-10)12-7-8-20-15-4-2-1-3-11(12)15/h1-6,9,12,16H,7-8H2
InChIKeyJTFPSPZSZXKBFK-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.09
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63711003
3,4-dihydro-2H-chromen-4-yl-(4-methylphenyl)methanol
CID 63709198
4-[bromo-(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63710116
4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 80536724
4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 63708837
1-(2,5-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine
CID 63710100
1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 104770573
2-(2,6-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 65412417
[bromo-(3,4-dichlorophenyl)methyl]cycloheptane
CID 63445197
4-[chloro-(2-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63709933
(2,5-dichlorothiophen-3-yl)-(3,4-dihydro-2H-chromen-4-yl)methanamine
CID 55228205
4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 55226474

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene (CID 63710823) is 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene is Clc1ccc(C(Br)C2CCOc3ccccc32)cc1Cl.
What is the InChIKey of 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene?
The InChIKey is JTFPSPZSZXKBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O/c17-16(10-5-6-13(18)14(19)9-10)12-7-8-20-15-4-2-1-3-11(12)15/h1-6,9,12,16H,7-8H2.
What are the key properties of 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene?
4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene has a molecular weight of 372.09 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 63710823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).