(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate

C27H21NO5 — CID 77482241

IUPAC(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
SMILESCc1cc(C=Cc2cc3ccccc3cc2C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(C)c1O
InChIInChI=1S/C27H21NO5/c1-17-13-19(14-18(2)26(17)29)7-8-22-15-20-5-3-4-6-21(20)16-25(22)27(30)33-24-11-9-23(10-12-24)28(31)32/h3-16,29H,1-2H3
InChIKeyYFRPHKDWRPBNOB-UHFFFAOYSA-N
MW439.47 g/mol
LogP6.46
Rot. Bonds5

About (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate

(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate (PubChem CID 77482241) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
PubChem CID77482241
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
SMILESCc1cc(C=Cc2cc3ccccc3cc2C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(C)c1O
InChIInChI=1S/C27H21NO5/c1-17-13-19(14-18(2)26(17)29)7-8-22-15-20-5-3-4-6-21(20)16-25(22)27(30)33-24-11-9-23(10-12-24)28(31)32/h3-16,29H,1-2H3
InChIKeyYFRPHKDWRPBNOB-UHFFFAOYSA-N
XLogP6.46
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
CID 77482610
(4-nitrophenyl) 2-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 137089544
2,6-dimethyl-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740583
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054
(4-nitrophenyl) 2-bromobenzoate
CID 532492
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867
(4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate
CID 70214866
guanidine;(4-nitrophenyl) benzoate
CID 68771606
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate (CID 77482241) is (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate is Cc1cc(C=Cc2cc3ccccc3cc2C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(C)c1O.
What is the InChIKey of (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate?
The InChIKey is YFRPHKDWRPBNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-17-13-19(14-18(2)26(17)29)7-8-22-15-20-5-3-4-6-21(20)16-25(22)27(30)33-24-11-9-23(10-12-24)28(31)32/h3-16,29H,1-2H3.
What are the key properties of (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate?
(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 77482241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).