2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid

C31H27Br2NO5 — CID 21100458

IUPAC2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid
SMILESCc1cccc(C(=O)c2cc(OCc3ccncc3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C31H27Br2NO5/c1-18(2)23-15-28(39-31-25(32)12-21(13-26(31)33)14-29(35)36)24(30(37)22-6-4-5-19(3)11-22)16-27(23)38-17-20-7-9-34-10-8-20/h4-13,15-16,18H,14,17H2,1-3H3,(H,35,36)
InChIKeyUNWKTVPFRGYLGS-UHFFFAOYSA-N
MW653.37 g/mol
LogP8.27
Rot. Bonds10

About 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid (PubChem CID 21100458) has the molecular formula C31H27Br2NO5 and a molecular weight of 653.37 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid
PubChem CID21100458
Molecular FormulaC31H27Br2NO5
Molecular Weight653.37 g/mol
Exact Mass651.03
IUPAC Name2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid
SMILESCc1cccc(C(=O)c2cc(OCc3ccncc3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C31H27Br2NO5/c1-18(2)23-15-28(39-31-25(32)12-21(13-26(31)33)14-29(35)36)24(30(37)22-6-4-5-19(3)11-22)16-27(23)38-17-20-7-9-34-10-8-20/h4-13,15-16,18H,14,17H2,1-3H3,(H,35,36)
InChIKeyUNWKTVPFRGYLGS-UHFFFAOYSA-N
XLogP8.27
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.37
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10303198
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CID 59156691
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CID 68348889
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CID 69232536
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CID 69232541
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CID 69279065
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CID 69414978

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid (CID 21100458) is 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid is Cc1cccc(C(=O)c2cc(OCc3ccncc3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid?
The InChIKey is UNWKTVPFRGYLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Br2NO5/c1-18(2)23-15-28(39-31-25(32)12-21(13-26(31)33)14-29(35)36)24(30(37)22-6-4-5-19(3)11-22)16-27(23)38-17-20-7-9-34-10-8-20/h4-13,15-16,18H,14,17H2,1-3H3,(H,35,36).
What are the key properties of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid has a molecular weight of 653.37 g/mol, XLogP of 8.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-(pyridin-4-ylmethoxy)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 21100458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).