4-(pyren-1-ylmethylideneamino)benzoic acid

C24H15NO2 — CID 102429268

IUPAC4-(pyren-1-ylmethylideneamino)benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H15NO2/c26-24(27)18-8-11-20(12-9-18)25-14-19-7-6-17-5-4-15-2-1-3-16-10-13-21(19)23(17)22(15)16/h1-14H,(H,26,27)/b25-14+
InChIKeyQYLQPZYKWFEDSS-AFUMVMLFSA-N
MW349.39 g/mol
LogP6.03
Rot. Bonds3

About 4-(pyren-1-ylmethylideneamino)benzoic acid

4-(pyren-1-ylmethylideneamino)benzoic acid (PubChem CID 102429268) has the molecular formula C24H15NO2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-(pyren-1-ylmethylideneamino)benzoic acid.

Molecular Properties

Compound Name4-(pyren-1-ylmethylideneamino)benzoic acid
PubChem CID102429268
Molecular FormulaC24H15NO2
Molecular Weight349.39 g/mol
Exact Mass349.11
IUPAC Name4-(pyren-1-ylmethylideneamino)benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C24H15NO2/c26-24(27)18-8-11-20(12-9-18)25-14-19-7-6-17-5-4-15-2-1-3-16-10-13-21(19)23(17)22(15)16/h1-14H,(H,26,27)/b25-14+
InChIKeyQYLQPZYKWFEDSS-AFUMVMLFSA-N
XLogP6.03
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.39
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(naphthalen-2-ylmethylideneamino)benzoic acid
CID 71359398
N-(4-bromophenyl)-1-pyren-4-ylmethanimine
CID 86256173
(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
CID 57458952
(2Z)-1,2-diphenyl-2-[(E)-pyren-1-ylmethylidenehydrazinylidene]ethanone
CID 139051846
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
8-[[4-[4-[(8-carboxynaphthalen-1-yl)methylideneamino]phenyl]phenyl]iminomethyl]naphthalene-1-carboxylic acid
CID 171983062
3-(phenyliminomethyl)phenanthren-4-ol
CID 136826594
2-[(4-carboxyphenyl)iminomethyl]-5-hydroxyphenolate
CID 135841988
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
1,3,3-trimethyl-2-[(E)-2-pyren-1-ylethenyl]indol-1-ium-5-carboxylic acid
CID 59595481
1-naphthalen-1-yl-N-phenylmethanimine
CID 615538
4-[(4-hydroxyphenyl)methylideneamino]benzoic acid
CID 2306645

Frequently Asked Questions

What is the IUPAC name of 4-(pyren-1-ylmethylideneamino)benzoic acid?
The IUPAC name of 4-(pyren-1-ylmethylideneamino)benzoic acid (CID 102429268) is 4-(pyren-1-ylmethylideneamino)benzoic acid.
What is the SMILES notation for 4-(pyren-1-ylmethylideneamino)benzoic acid?
The canonical SMILES for 4-(pyren-1-ylmethylideneamino)benzoic acid is O=C(O)c1ccc(/N=C/c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 4-(pyren-1-ylmethylideneamino)benzoic acid?
The InChIKey is QYLQPZYKWFEDSS-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H15NO2/c26-24(27)18-8-11-20(12-9-18)25-14-19-7-6-17-5-4-15-2-1-3-16-10-13-21(19)23(17)22(15)16/h1-14H,(H,26,27)/b25-14+.
What are the key properties of 4-(pyren-1-ylmethylideneamino)benzoic acid?
4-(pyren-1-ylmethylideneamino)benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyren-1-ylmethylideneamino)benzoic acid is sourced from PubChem (CID 102429268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).