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

C27H21NO5 — CID 77482610

IUPAC(4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
SMILESCc1cc(C=Cc2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc3ccccc23)cc(C)c1O
InChIInChI=1S/C27H21NO5/c1-17-13-19(14-18(2)26(17)29)7-8-21-16-22(15-20-5-3-4-6-25(20)21)27(30)33-24-11-9-23(10-12-24)28(31)32/h3-16,29H,1-2H3
InChIKeyYZCHBFKRXWEOHW-UHFFFAOYSA-N
MW439.47 g/mol
LogP6.46
Rot. Bonds5

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

(4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate (PubChem CID 77482610) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
PubChem CID77482610
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name(4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
SMILESCc1cc(C=Cc2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc3ccccc23)cc(C)c1O
InChIInChI=1S/C27H21NO5/c1-17-13-19(14-18(2)26(17)29)7-8-21-16-22(15-20-5-3-4-6-25(20)21)27(30)33-24-11-9-23(10-12-24)28(31)32/h3-16,29H,1-2H3
InChIKeyYZCHBFKRXWEOHW-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'}

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Related Compounds

(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
CID 77482241
(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
1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
naphthalen-2-yl 3-nitrobenzoate
CID 591453
(6-methylnaphthalen-2-yl) 4-methylnaphthalene-2-carboxylate
CID 70139674
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
pyrimidin-5-yl 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate
CID 77482397
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate (CID 77482610) is (4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate is Cc1cc(C=Cc2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)cc3ccccc23)cc(C)c1O.
What is the InChIKey of (4-nitrophenyl) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate?
The InChIKey is YZCHBFKRXWEOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-17-13-19(14-18(2)26(17)29)7-8-21-16-22(15-20-5-3-4-6-25(20)21)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) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate?
(4-nitrophenyl) 4-[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) 4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 77482610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).