N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide

C40H35NO4 — CID 10145235

IUPACN-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide
SMILESCCCCNC(=O)c1cccc(C(O)(c2ccc(OC)cc2OC)c2ccc3c4cccc5cccc(c6cccc2c63)c54)c1
InChIInChI=1S/C40H35NO4/c1-4-5-22-41-39(42)26-12-6-13-27(23-26)40(43,35-20-18-28(44-2)24-36(35)45-3)34-21-19-32-30-15-8-11-25-10-7-14-29(37(25)30)31-16-9-17-33(34)38(31)32/h6-21,23-24,43H,4-5,22H2,1-3H3,(H,41,42)
InChIKeyMJZMBAPKTITPMD-UHFFFAOYSA-N
MW593.72 g/mol
LogP8.57
Rot. Bonds9

About N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide

N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide (PubChem CID 10145235) has the molecular formula C40H35NO4 and a molecular weight of 593.72 g/mol. Its IUPAC name is N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide.

Molecular Properties

Compound NameN-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide
PubChem CID10145235
Molecular FormulaC40H35NO4
Molecular Weight593.72 g/mol
Exact Mass593.26
IUPAC NameN-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide
SMILESCCCCNC(=O)c1cccc(C(O)(c2ccc(OC)cc2OC)c2ccc3c4cccc5cccc(c6cccc2c63)c54)c1
InChIInChI=1S/C40H35NO4/c1-4-5-22-41-39(42)26-12-6-13-27(23-26)40(43,35-20-18-28(44-2)24-36(35)45-3)34-21-19-32-30-15-8-11-25-10-7-14-29(37(25)30)31-16-9-17-33(34)38(31)32/h6-21,23-24,43H,4-5,22H2,1-3H3,(H,41,42)
InChIKeyMJZMBAPKTITPMD-UHFFFAOYSA-N
XLogP8.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide?
The IUPAC name of N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide (CID 10145235) is N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide.
What is the SMILES notation for N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide?
The canonical SMILES for N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide is CCCCNC(=O)c1cccc(C(O)(c2ccc(OC)cc2OC)c2ccc3c4cccc5cccc(c6cccc2c63)c54)c1.
What is the InChIKey of N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide?
The InChIKey is MJZMBAPKTITPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35NO4/c1-4-5-22-41-39(42)26-12-6-13-27(23-26)40(43,35-20-18-28(44-2)24-36(35)45-3)34-21-19-32-30-15-8-11-25-10-7-14-29(37(25)30)31-16-9-17-33(34)38(31)32/h6-21,23-24,43H,4-5,22H2,1-3H3,(H,41,42).
What are the key properties of N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide?
N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide has a molecular weight of 593.72 g/mol, XLogP of 8.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzamide is sourced from PubChem (CID 10145235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).