[4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

C48H51NO8 — CID 91046783

IUPAC[4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCCC(CC(c1ccc(OC(=O)C=Cc2ccc(OC)cc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC)cc3)cc2)c1O)C1CCCCC1
InChIInChI=1S/C48H51NO8/c1-5-35(36-9-7-6-8-10-36)31-43(37-17-25-41(26-18-37)56-44(50)29-15-33-11-21-39(54-3)22-12-33)46-32(2)47(52)49(48(46)53)38-19-27-42(28-20-38)57-45(51)30-16-34-13-23-40(55-4)24-14-34/h11-30,35-36,43,52-53H,5-10,31H2,1-4H3
InChIKeyBCWABNSZEGDGEP-UHFFFAOYSA-N
MW769.94 g/mol
LogP10.58
Rot. Bonds15

About [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

[4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 91046783) has the molecular formula C48H51NO8 and a molecular weight of 769.94 g/mol. Its IUPAC name is [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID91046783
Molecular FormulaC48H51NO8
Molecular Weight769.94 g/mol
Exact Mass769.36
IUPAC Name[4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCCC(CC(c1ccc(OC(=O)C=Cc2ccc(OC)cc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC)cc3)cc2)c1O)C1CCCCC1
InChIInChI=1S/C48H51NO8/c1-5-35(36-9-7-6-8-10-36)31-43(37-17-25-41(26-18-37)56-44(50)29-15-33-11-21-39(54-3)22-12-33)46-32(2)47(52)49(48(46)53)38-19-27-42(28-20-38)57-45(51)30-16-34-13-23-40(55-4)24-14-34/h11-30,35-36,43,52-53H,5-10,31H2,1-4H3
InChIKeyBCWABNSZEGDGEP-UHFFFAOYSA-N
XLogP10.58
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.94
LogP ≤ 510.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 91046783) is [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is CCC(CC(c1ccc(OC(=O)C=Cc2ccc(OC)cc2)cc1)c1c(C)c(O)n(-c2ccc(OC(=O)C=Cc3ccc(OC)cc3)cc2)c1O)C1CCCCC1.
What is the InChIKey of [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BCWABNSZEGDGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51NO8/c1-5-35(36-9-7-6-8-10-36)31-43(37-17-25-41(26-18-37)56-44(50)29-15-33-11-21-39(54-3)22-12-33)46-32(2)47(52)49(48(46)53)38-19-27-42(28-20-38)57-45(51)30-16-34-13-23-40(55-4)24-14-34/h11-30,35-36,43,52-53H,5-10,31H2,1-4H3.
What are the key properties of [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate?
[4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 769.94 g/mol, XLogP of 10.58, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyclohexyl-1-[2,5-dihydroxy-1-[4-[3-(4-methoxyphenyl)prop-2-enoyloxy]phenyl]-4-methylpyrrol-3-yl]pentyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91046783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).