2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol

C29H31NO6 — CID 127043044

IUPAC2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol
SMILESCOc1ccc(-n2c(C)c(C)c(-c3cc(OC)c(OC)c(OC)c3)c2-c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C29H31NO6/c1-17-18(2)30(21-9-11-22(32-3)12-10-21)28(19-8-13-24(33-4)23(31)14-19)27(17)20-15-25(34-5)29(36-7)26(16-20)35-6/h8-16,31H,1-7H3
InChIKeyHGQCAXYQPNJNDZ-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.18
Rot. Bonds8

About 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol

2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol (PubChem CID 127043044) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol
PubChem CID127043044
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol
SMILESCOc1ccc(-n2c(C)c(C)c(-c3cc(OC)c(OC)c(OC)c3)c2-c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C29H31NO6/c1-17-18(2)30(21-9-11-22(32-3)12-10-21)28(19-8-13-24(33-4)23(31)14-19)27(17)20-15-25(34-5)29(36-7)26(16-20)35-6/h8-16,31H,1-7H3
InChIKeyHGQCAXYQPNJNDZ-UHFFFAOYSA-N
XLogP6.18
TPSA71.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol?
The IUPAC name of 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol (CID 127043044) is 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol.
What is the SMILES notation for 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol?
The canonical SMILES for 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol is COc1ccc(-n2c(C)c(C)c(-c3cc(OC)c(OC)c(OC)c3)c2-c2ccc(OC)c(O)c2)cc1.
What is the InChIKey of 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol?
The InChIKey is HGQCAXYQPNJNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-17-18(2)30(21-9-11-22(32-3)12-10-21)28(19-8-13-24(33-4)23(31)14-19)27(17)20-15-25(34-5)29(36-7)26(16-20)35-6/h8-16,31H,1-7H3.
What are the key properties of 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol?
2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol has a molecular weight of 489.57 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[1-(4-methoxyphenyl)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]phenol is sourced from PubChem (CID 127043044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).