3,4,5-trihexoxy-N-pyren-1-ylbenzamide

C41H51NO4 — CID 102104907

IUPAC3,4,5-trihexoxy-N-pyren-1-ylbenzamide
SMILESCCCCCCOc1cc(C(=O)Nc2ccc3ccc4cccc5ccc2c3c45)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C41H51NO4/c1-4-7-10-13-25-44-36-28-33(29-37(45-26-14-11-8-5-2)40(36)46-27-15-12-9-6-3)41(43)42-35-24-22-32-20-19-30-17-16-18-31-21-23-34(35)39(32)38(30)31/h16-24,28-29H,4-15,25-27H2,1-3H3,(H,42,43)
InChIKeyQVMOOIVTOYATBC-UHFFFAOYSA-N
MW621.86 g/mol
LogP11.71
Rot. Bonds20

About 3,4,5-trihexoxy-N-pyren-1-ylbenzamide

3,4,5-trihexoxy-N-pyren-1-ylbenzamide (PubChem CID 102104907) has the molecular formula C41H51NO4 and a molecular weight of 621.86 g/mol. Its IUPAC name is 3,4,5-trihexoxy-N-pyren-1-ylbenzamide.

Molecular Properties

Compound Name3,4,5-trihexoxy-N-pyren-1-ylbenzamide
PubChem CID102104907
Molecular FormulaC41H51NO4
Molecular Weight621.86 g/mol
Exact Mass621.38
IUPAC Name3,4,5-trihexoxy-N-pyren-1-ylbenzamide
SMILESCCCCCCOc1cc(C(=O)Nc2ccc3ccc4cccc5ccc2c3c45)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C41H51NO4/c1-4-7-10-13-25-44-36-28-33(29-37(45-26-14-11-8-5-2)40(36)46-27-15-12-9-6-3)41(43)42-35-24-22-32-20-19-30-17-16-18-31-21-23-34(35)39(32)38(30)31/h16-24,28-29H,4-15,25-27H2,1-3H3,(H,42,43)
InChIKeyQVMOOIVTOYATBC-UHFFFAOYSA-N
XLogP11.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.86
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide
CID 102110736
1-(3,4,5-trihexadecoxyphenyl)-3-[8-[(3,4,5-trihexadecoxyphenyl)carbamoylamino]naphthalen-1-yl]urea
CID 102382007
3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide
CID 102304538
N-(3,5-diaminophenyl)-3,4-dihexadecoxy-5-pentadecoxybenzamide
CID 59397677
1-octadecyl-3-pyren-1-ylurea
CID 23346897
4-heptoxy-N-naphthalen-1-ylbenzamide
CID 4950571
N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5-tridodecoxybenzamide
CID 122366564
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
(Z)-N-pyren-1-yloctadec-9-enamide
CID 20836180
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
1-hexoxypyrene-4,5-dicarboxylic acid
CID 175033274
3,4,5-trihexadecoxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
CID 177489664

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihexoxy-N-pyren-1-ylbenzamide?
The IUPAC name of 3,4,5-trihexoxy-N-pyren-1-ylbenzamide (CID 102104907) is 3,4,5-trihexoxy-N-pyren-1-ylbenzamide.
What is the SMILES notation for 3,4,5-trihexoxy-N-pyren-1-ylbenzamide?
The canonical SMILES for 3,4,5-trihexoxy-N-pyren-1-ylbenzamide is CCCCCCOc1cc(C(=O)Nc2ccc3ccc4cccc5ccc2c3c45)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 3,4,5-trihexoxy-N-pyren-1-ylbenzamide?
The InChIKey is QVMOOIVTOYATBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51NO4/c1-4-7-10-13-25-44-36-28-33(29-37(45-26-14-11-8-5-2)40(36)46-27-15-12-9-6-3)41(43)42-35-24-22-32-20-19-30-17-16-18-31-21-23-34(35)39(32)38(30)31/h16-24,28-29H,4-15,25-27H2,1-3H3,(H,42,43).
What are the key properties of 3,4,5-trihexoxy-N-pyren-1-ylbenzamide?
3,4,5-trihexoxy-N-pyren-1-ylbenzamide has a molecular weight of 621.86 g/mol, XLogP of 11.71, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihexoxy-N-pyren-1-ylbenzamide is sourced from PubChem (CID 102104907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).