3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide

C43H42N2O4 — CID 56981562

IUPAC3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide
SMILESNC(=O)c1cccc(CC(Cc2ccccc2)C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(CO)c2ccc[nH]2)c1
InChIInChI=1S/C43H42N2O4/c44-43(47)36-19-10-18-34(25-36)26-37(24-31-12-4-1-5-13-31)42(38(28-46)39-20-11-23-45-39)35-21-22-40(48-29-32-14-6-2-7-15-32)41(27-35)49-30-33-16-8-3-9-17-33/h1-23,25,27,37-38,42,45-46H,24,26,28-30H2,(H2,44,47)
InChIKeyPTHGMIBWMSXZFP-UHFFFAOYSA-N
MW650.82 g/mol
LogP8.23
Rot. Bonds16

About 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide

3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide (PubChem CID 56981562) has the molecular formula C43H42N2O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide.

Molecular Properties

Compound Name3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide
PubChem CID56981562
Molecular FormulaC43H42N2O4
Molecular Weight650.82 g/mol
Exact Mass650.31
IUPAC Name3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide
SMILESNC(=O)c1cccc(CC(Cc2ccccc2)C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(CO)c2ccc[nH]2)c1
InChIInChI=1S/C43H42N2O4/c44-43(47)36-19-10-18-34(25-36)26-37(24-31-12-4-1-5-13-31)42(38(28-46)39-20-11-23-45-39)35-21-22-40(48-29-32-14-6-2-7-15-32)41(27-35)49-30-33-16-8-3-9-17-33/h1-23,25,27,37-38,42,45-46H,24,26,28-30H2,(H2,44,47)
InChIKeyPTHGMIBWMSXZFP-UHFFFAOYSA-N
XLogP8.23
TPSA97.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide?
The IUPAC name of 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide (CID 56981562) is 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide.
What is the SMILES notation for 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide?
The canonical SMILES for 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide is NC(=O)c1cccc(CC(Cc2ccccc2)C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(CO)c2ccc[nH]2)c1.
What is the InChIKey of 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide?
The InChIKey is PTHGMIBWMSXZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O4/c44-43(47)36-19-10-18-34(25-36)26-37(24-31-12-4-1-5-13-31)42(38(28-46)39-20-11-23-45-39)35-21-22-40(48-29-32-14-6-2-7-15-32)41(27-35)49-30-33-16-8-3-9-17-33/h1-23,25,27,37-38,42,45-46H,24,26,28-30H2,(H2,44,47).
What are the key properties of 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide?
3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide has a molecular weight of 650.82 g/mol, XLogP of 8.23, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzyl-3-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-(1H-pyrrol-2-yl)pentyl]benzamide is sourced from PubChem (CID 56981562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).