methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate

C24H21NO5 — CID 163140684

IUPACmethyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1C1=CC=C(O)CC1
InChIInChI=1S/C24H21NO5/c1-30-24(29)23-22(16-4-10-19(27)11-5-16)21(15-2-8-18(26)9-3-15)14-25(23)17-6-12-20(28)13-7-17/h2-6,8-12,14,26-28H,7,13H2,1H3
InChIKeyJRCXJRNFJQKIEL-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.10
Rot. Bonds4

About methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate

methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate (PubChem CID 163140684) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate
PubChem CID163140684
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Namemethyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1C1=CC=C(O)CC1
InChIInChI=1S/C24H21NO5/c1-30-24(29)23-22(16-4-10-19(27)11-5-16)21(15-2-8-18(26)9-3-15)14-25(23)17-6-12-20(28)13-7-17/h2-6,8-12,14,26-28H,7,13H2,1H3
InChIKeyJRCXJRNFJQKIEL-UHFFFAOYSA-N
XLogP5.10
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate (CID 163140684) is methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1C1=CC=C(O)CC1.
What is the InChIKey of methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate?
The InChIKey is JRCXJRNFJQKIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-30-24(29)23-22(16-4-10-19(27)11-5-16)21(15-2-8-18(26)9-3-15)14-25(23)17-6-12-20(28)13-7-17/h2-6,8-12,14,26-28H,7,13H2,1H3.
What are the key properties of methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate?
methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxycyclohexa-1,3-dien-1-yl)-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 163140684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).