[4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate

C39H34N4O10 — CID 22948435

IUPAC[4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate
SMILESCC(=O)OCC1(C)CN(c2ccccc2)N(C(=O)OCc2ccc(Oc3cc(C(=O)Nc4ccccc4C)c(O)c4ccccc34)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C39H34N4O10/c1-24-11-7-10-16-31(24)40-36(46)30-20-34(28-14-8-9-15-29(28)35(30)45)53-33-18-17-26(19-32(33)43(49)50)21-51-38(48)42-37(47)39(3,23-52-25(2)44)22-41(42)27-12-5-4-6-13-27/h4-20,45H,21-23H2,1-3H3,(H,40,46)
InChIKeyKEBCFCRLCHYBOC-UHFFFAOYSA-N
MW718.72 g/mol
LogP7.28
Rot. Bonds10

About [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate

[4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate (PubChem CID 22948435) has the molecular formula C39H34N4O10 and a molecular weight of 718.72 g/mol. Its IUPAC name is [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate
PubChem CID22948435
Molecular FormulaC39H34N4O10
Molecular Weight718.72 g/mol
Exact Mass718.23
IUPAC Name[4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate
SMILESCC(=O)OCC1(C)CN(c2ccccc2)N(C(=O)OCc2ccc(Oc3cc(C(=O)Nc4ccccc4C)c(O)c4ccccc34)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C39H34N4O10/c1-24-11-7-10-16-31(24)40-36(46)30-20-34(28-14-8-9-15-29(28)35(30)45)53-33-18-17-26(19-32(33)43(49)50)21-51-38(48)42-37(47)39(3,23-52-25(2)44)22-41(42)27-12-5-4-6-13-27/h4-20,45H,21-23H2,1-3H3,(H,40,46)
InChIKeyKEBCFCRLCHYBOC-UHFFFAOYSA-N
XLogP7.28
TPSA177.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.72
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4-[2-[2-[2-(4-methoxyphenyl)-5-oxopyrazolidin-1-yl]-2-oxoethyl]-4-nitrophenoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 59899931
1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 59899928
1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane
CID 91397835
1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide
CID 59940361
[(4S)-2-(4-tert-butylbenzoyl)-4-methyl-3-oxo-1-phenylpyrazolidin-4-yl]methyl acetate
CID 7035367
1-hydroxy-4-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20719420
[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] N-propan-2-ylcarbamate
CID 59938515
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(3,4-dinitrophenyl)methyl acetate
CID 152629976
4-[2-[acetyl(methyl)amino]-4-nitrophenoxy]-1-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;5,6-dipropoxy-2,3-dihydro-1H-benzotriazole;S-(1-phenyltetrazol-5-yl) N-[2-[3-[4-(2,4-dimethylphenoxy)butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxy-5-nitrophenyl]-N-methylcarbamothioate
CID 91523631
S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
CID 20611969
4-[2-(hexadecylsulfonylamino)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenoxy]-1-hydroxynaphthalene-2-carboxamide;1-hydroxy-4-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-2-nitrophenoxy]-N-(2-tetradecoxyphenyl)naphthalene-2-carboxamide;1-hydroxy-N-(2-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
CID 90980862

Frequently Asked Questions

What is the IUPAC name of [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate?
The IUPAC name of [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate (CID 22948435) is [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate.
What is the SMILES notation for [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate?
The canonical SMILES for [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate is CC(=O)OCC1(C)CN(c2ccccc2)N(C(=O)OCc2ccc(Oc3cc(C(=O)Nc4ccccc4C)c(O)c4ccccc34)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate?
The InChIKey is KEBCFCRLCHYBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O10/c1-24-11-7-10-16-31(24)40-36(46)30-20-34(28-14-8-9-15-29(28)35(30)45)53-33-18-17-26(19-32(33)43(49)50)21-51-38(48)42-37(47)39(3,23-52-25(2)44)22-41(42)27-12-5-4-6-13-27/h4-20,45H,21-23H2,1-3H3,(H,40,46).
What are the key properties of [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate?
[4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate has a molecular weight of 718.72 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methyl 4-(acetyloxymethyl)-4-methyl-5-oxo-2-phenylpyrazolidine-1-carboxylate is sourced from PubChem (CID 22948435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).