(4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone

C17H19BrClNO5 — CID 150856524

IUPAC(4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
SMILESCCOc1[nH]c(Cl)c(Br)c1C(=O)c1c(C)cc(OC)c(OC)c1OC
InChIInChI=1S/C17H19BrClNO5/c1-6-25-17-11(12(18)16(19)20-17)13(21)10-8(2)7-9(22-3)14(23-4)15(10)24-5/h7,20H,6H2,1-5H3
InChIKeyKRCVJMAVQTXEPL-UHFFFAOYSA-N
MW432.70 g/mol
LogP4.39
Rot. Bonds7

About (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone

(4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone (PubChem CID 150856524) has the molecular formula C17H19BrClNO5 and a molecular weight of 432.70 g/mol. Its IUPAC name is (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone.

Molecular Properties

Compound Name(4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
PubChem CID150856524
Molecular FormulaC17H19BrClNO5
Molecular Weight432.70 g/mol
Exact Mass431.01
IUPAC Name(4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
SMILESCCOc1[nH]c(Cl)c(Br)c1C(=O)c1c(C)cc(OC)c(OC)c1OC
InChIInChI=1S/C17H19BrClNO5/c1-6-25-17-11(12(18)16(19)20-17)13(21)10-8(2)7-9(22-3)14(23-4)15(10)24-5/h7,20H,6H2,1-5H3
InChIKeyKRCVJMAVQTXEPL-UHFFFAOYSA-N
XLogP4.39
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.70
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromo-2-methoxy-6-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 18185404
(5-bromo-4-chloro-2-methoxy-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 11262685
[5-chloro-2-methoxy-4-(trideuterio(113C)methyl)-3-pyridinyl]-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 71751899
(3-methoxy-2,6-dimethylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 22671386
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
(2-chloro-6-methoxyphenyl)-(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)methanone
CID 15430946
(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)-(2,6-dimethylphenyl)methanone
CID 22719952
[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate
CID 22671378
(2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 22671380
benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene
CID 158614208
(3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone
CID 90867708
3-ethyl-2,4-dimethoxy-6-methylbenzoic acid
CID 86188717

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone?
The IUPAC name of (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone (CID 150856524) is (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone.
What is the SMILES notation for (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone?
The canonical SMILES for (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone is CCOc1[nH]c(Cl)c(Br)c1C(=O)c1c(C)cc(OC)c(OC)c1OC.
What is the InChIKey of (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone?
The InChIKey is KRCVJMAVQTXEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO5/c1-6-25-17-11(12(18)16(19)20-17)13(21)10-8(2)7-9(22-3)14(23-4)15(10)24-5/h7,20H,6H2,1-5H3.
What are the key properties of (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone?
(4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone has a molecular weight of 432.70 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-chloro-2-ethoxy-1H-pyrrol-3-yl)-(2,3,4-trimethoxy-6-methylphenyl)methanone is sourced from PubChem (CID 150856524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).