[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate

C19H18Br2O4 — CID 139838811

IUPAC[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate
SMILESCc1cc(C(C)(C)c2ccc(OC(=O)Br)c(C)c2)ccc1OC(=O)Br
InChIInChI=1S/C19H18Br2O4/c1-11-9-13(5-7-15(11)24-17(20)22)19(3,4)14-6-8-16(12(2)10-14)25-18(21)23/h5-10H,1-4H3
InChIKeyDDTBGPUJEDQNTJ-UHFFFAOYSA-N
MW470.16 g/mol
LogP6.42
Rot. Bonds4

About [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate

[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate (PubChem CID 139838811) has the molecular formula C19H18Br2O4 and a molecular weight of 470.16 g/mol. Its IUPAC name is [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate.

Molecular Properties

Compound Name[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate
PubChem CID139838811
Molecular FormulaC19H18Br2O4
Molecular Weight470.16 g/mol
Exact Mass467.96
IUPAC Name[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate
SMILESCc1cc(C(C)(C)c2ccc(OC(=O)Br)c(C)c2)ccc1OC(=O)Br
InChIInChI=1S/C19H18Br2O4/c1-11-9-13(5-7-15(11)24-17(20)22)19(3,4)14-6-8-16(12(2)10-14)25-18(21)23/h5-10H,1-4H3
InChIKeyDDTBGPUJEDQNTJ-UHFFFAOYSA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.16
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-[2-(3-tert-butyl-4-carbonobromidoyloxyphenyl)propan-2-yl]phenyl] carbonobromidate
CID 139838812
[4-[2-(4-carbonobromidoyloxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] carbonobromidate
CID 139838820
[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
CID 3090735
[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate
CID 89426205
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
[4-[2-[4-(2-chloropyridine-3-carbonyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-chloropyridine-3-carboxylate
CID 2402982
[4-[2-(3,4-dimethylphenyl)propan-2-yl]-2-methylphenyl] formate
CID 89375089
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
[4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate
CID 89033808

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate?
The IUPAC name of [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate (CID 139838811) is [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate.
What is the SMILES notation for [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate?
The canonical SMILES for [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate is Cc1cc(C(C)(C)c2ccc(OC(=O)Br)c(C)c2)ccc1OC(=O)Br.
What is the InChIKey of [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate?
The InChIKey is DDTBGPUJEDQNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2O4/c1-11-9-13(5-7-15(11)24-17(20)22)19(3,4)14-6-8-16(12(2)10-14)25-18(21)23/h5-10H,1-4H3.
What are the key properties of [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate?
[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate has a molecular weight of 470.16 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate is sourced from PubChem (CID 139838811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).