3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol

C38H31NO3 — CID 59739434

IUPAC3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol
SMILESCc1ccc(N(c2ccc(-c3ccc(OCC(O)CO)cc3)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C38H31NO3/c1-25-5-15-31(16-6-25)39(32-17-9-26(10-18-32)27-11-19-34(20-12-27)42-24-33(41)23-40)36-22-14-30-8-7-28-3-2-4-29-13-21-35(36)38(30)37(28)29/h2-22,33,40-41H,23-24H2,1H3
InChIKeyHRTUJYSCBAANFZ-UHFFFAOYSA-N
MW549.67 g/mol
LogP8.76
Rot. Bonds8

About 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol

3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol (PubChem CID 59739434) has the molecular formula C38H31NO3 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol
PubChem CID59739434
Molecular FormulaC38H31NO3
Molecular Weight549.67 g/mol
Exact Mass549.23
IUPAC Name3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol
SMILESCc1ccc(N(c2ccc(-c3ccc(OCC(O)CO)cc3)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C38H31NO3/c1-25-5-15-31(16-6-25)39(32-17-9-26(10-18-32)27-11-19-34(20-12-27)42-24-33(41)23-40)36-22-14-30-8-7-28-3-2-4-29-13-21-35(36)38(30)37(28)29/h2-22,33,40-41H,23-24H2,1H3
InChIKeyHRTUJYSCBAANFZ-UHFFFAOYSA-N
XLogP8.76
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(2,3-dihydroxypropoxy)-N-pyren-1-ylanilino]phenoxy]propane-1,2-diol
CID 58892557
3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
CID 59739341
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
CID 58892559
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
3-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 23132622
3-[4-[4-(2,3-dihydroxypropoxy)-N-naphthalen-2-ylanilino]phenoxy]propane-1,2-diol
CID 59739429
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-2-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenoxy]propane-1,2-diol
CID 58892575
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
N-[4-(4-phenylphenyl)phenyl]-N-(4-propylphenyl)pyren-1-amine
CID 59836976
N-(4-methylphenyl)-N-[4-(2-phenylethenyl)phenyl]pyren-1-amine
CID 54213443
[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 89212965
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol (CID 59739434) is 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol is Cc1ccc(N(c2ccc(-c3ccc(OCC(O)CO)cc3)cc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol?
The InChIKey is HRTUJYSCBAANFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO3/c1-25-5-15-31(16-6-25)39(32-17-9-26(10-18-32)27-11-19-34(20-12-27)42-24-33(41)23-40)36-22-14-30-8-7-28-3-2-4-29-13-21-35(36)38(30)37(28)29/h2-22,33,40-41H,23-24H2,1H3.
What are the key properties of 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol?
3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol has a molecular weight of 549.67 g/mol, XLogP of 8.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methyl-N-pyren-1-ylanilino)phenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 59739434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).