1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene

C14H21Br2O4P — CID 11729961

IUPAC1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(C(Br)P(=O)(OC(C)C)OC(C)C)c1
InChIInChI=1S/C14H21Br2O4P/c1-9(2)19-21(17,20-10(3)4)14(16)12-8-11(18-5)6-7-13(12)15/h6-10,14H,1-5H3
InChIKeyJAILAXNEBJPCMK-UHFFFAOYSA-N
MW444.10 g/mol
LogP5.89
Rot. Bonds7

About 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene

1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene (PubChem CID 11729961) has the molecular formula C14H21Br2O4P and a molecular weight of 444.10 g/mol. Its IUPAC name is 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene
PubChem CID11729961
Molecular FormulaC14H21Br2O4P
Molecular Weight444.10 g/mol
Exact Mass441.95
IUPAC Name1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(C(Br)P(=O)(OC(C)C)OC(C)C)c1
InChIInChI=1S/C14H21Br2O4P/c1-9(2)19-21(17,20-10(3)4)14(16)12-8-11(18-5)6-7-13(12)15/h6-10,14H,1-5H3
InChIKeyJAILAXNEBJPCMK-UHFFFAOYSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.10
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]-4-methoxyaniline
CID 21210947
(1R,2R)-1-amino-1-(2-bromo-5-methoxyphenyl)propan-2-ol
CID 130969127
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
2-(2-bromo-5-methoxyphenyl)-N-tert-butyl-2-chloroacetamide
CID 114078030
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
(R)-(2-bromo-5-methoxyphenyl)-cyclopropylmethanamine
CID 130690671
2-(2-bromo-5-methoxyphenyl)-2-cyclopropylacetic acid
CID 175669181
(1R)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224399
(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
CID 171224402
1-(2-bromo-5-methoxyphenyl)-4-methylpentan-1-amine
CID 105126878
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene?
The IUPAC name of 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene (CID 11729961) is 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene is COc1ccc(Br)c(C(Br)P(=O)(OC(C)C)OC(C)C)c1.
What is the InChIKey of 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene?
The InChIKey is JAILAXNEBJPCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2O4P/c1-9(2)19-21(17,20-10(3)4)14(16)12-8-11(18-5)6-7-13(12)15/h6-10,14H,1-5H3.
What are the key properties of 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene?
1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene has a molecular weight of 444.10 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[bromo-di(propan-2-yloxy)phosphorylmethyl]-4-methoxybenzene is sourced from PubChem (CID 11729961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).