[1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C27H25NO5 — CID 118708647

IUPAC[1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3cccc(OCc4ccccc4)c3)c2)cc(OC)c1OC
InChIInChI=1S/C27H25NO5/c1-30-24-14-21(15-25(31-2)27(24)32-3)26(29)20-12-13-28(17-20)22-10-7-11-23(16-22)33-18-19-8-5-4-6-9-19/h4-17H,18H2,1-3H3
InChIKeyJOCZONMXCBZGCJ-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.31
Rot. Bonds9

About [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708647) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708647
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name[1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccn(-c3cccc(OCc4ccccc4)c3)c2)cc(OC)c1OC
InChIInChI=1S/C27H25NO5/c1-30-24-14-21(15-25(31-2)27(24)32-3)26(29)20-12-13-28(17-20)22-10-7-11-23(16-22)33-18-19-8-5-4-6-9-19/h4-17H,18H2,1-3H3
InChIKeyJOCZONMXCBZGCJ-UHFFFAOYSA-N
XLogP5.31
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708645
[1-(4-chlorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708621
N-[(3-phenylmethoxyphenyl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55843576
[1-(3-methoxyphenyl)-4-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155522430
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
(4-phenylmethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8019810
3,5-dimethoxy-N-[(3-methoxyphenyl)methyl]-4-phenylmethoxybenzamide
CID 9456400
[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 90676661
3,5-dimethoxy-4-phenylmethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779676
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708647) is [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccn(-c3cccc(OCc4ccccc4)c3)c2)cc(OC)c1OC.
What is the InChIKey of [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is JOCZONMXCBZGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-30-24-14-21(15-25(31-2)27(24)32-3)26(29)20-12-13-28(17-20)22-10-7-11-23(16-22)33-18-19-8-5-4-6-9-19/h4-17H,18H2,1-3H3.
What are the key properties of [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 443.50 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenylmethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).