[2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone

C27H19ClN2O5 — CID 91504977

IUPAC[2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H19ClN2O5/c1-34-19-12-8-17(9-13-19)25(31)23-24(20-4-2-3-5-21(20)28)30(27(33)26(23)32)18-10-6-16(7-11-18)22-14-15-35-29-22/h2-15,32-33H,1H3
InChIKeyYJNCTLQZZSROBA-UHFFFAOYSA-N
MW486.91 g/mol
LogP6.10
Rot. Bonds6

About [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone

[2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 91504977) has the molecular formula C27H19ClN2O5 and a molecular weight of 486.91 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
PubChem CID91504977
Molecular FormulaC27H19ClN2O5
Molecular Weight486.91 g/mol
Exact Mass486.10
IUPAC Name[2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H19ClN2O5/c1-34-19-12-8-17(9-13-19)25(31)23-24(20-4-2-3-5-21(20)28)30(27(33)26(23)32)18-10-6-16(7-11-18)22-14-15-35-29-22/h2-15,32-33H,1H3
InChIKeyYJNCTLQZZSROBA-UHFFFAOYSA-N
XLogP6.10
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.91
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone (CID 91504977) is [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2-c2ccccc2Cl)cc1.
What is the InChIKey of [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is YJNCTLQZZSROBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O5/c1-34-19-12-8-17(9-13-19)25(31)23-24(20-4-2-3-5-21(20)28)30(27(33)26(23)32)18-10-6-16(7-11-18)22-14-15-35-29-22/h2-15,32-33H,1H3.
What are the key properties of [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?
[2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 486.91 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 91504977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).