3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)

C35H39ClN4O12 — CID 87892122

IUPAC3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)
SMILESCC(Cc1ccc(Cl)cc1)c1cccc(C(=O)[O-])c1C(=O)[O-].[NH3+]C(CO)C(O)c1ccc([N+](=O)[O-])cc1.[NH3+]C(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClO4.2C9H12N2O4/c1-10(9-11-5-7-12(18)8-6-11)13-3-2-4-14(16(19)20)15(13)17(21)22;2*10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h2-8,10H,9H2,1H3,(H,19,20)(H,21,22);2*1-4,8-9,12-13H,5,10H2
InChIKeyKVICHKUTIIOVNM-UHFFFAOYSA-N
MW743.17 g/mol
LogP-0.12
Rot. Bonds13

About 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)

3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium) (PubChem CID 87892122) has the molecular formula C35H39ClN4O12 and a molecular weight of 743.17 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium).

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)
PubChem CID87892122
Molecular FormulaC35H39ClN4O12
Molecular Weight743.17 g/mol
Exact Mass742.23
IUPAC Name3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)
SMILESCC(Cc1ccc(Cl)cc1)c1cccc(C(=O)[O-])c1C(=O)[O-].[NH3+]C(CO)C(O)c1ccc([N+](=O)[O-])cc1.[NH3+]C(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClO4.2C9H12N2O4/c1-10(9-11-5-7-12(18)8-6-11)13-3-2-4-14(16(19)20)15(13)17(21)22;2*10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h2-8,10H,9H2,1H3,(H,19,20)(H,21,22);2*1-4,8-9,12-13H,5,10H2
InChIKeyKVICHKUTIIOVNM-UHFFFAOYSA-N
XLogP-0.12
TPSA302.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
2-[1-(4-chlorophenyl)propan-2-yl]benzamide
CID 142688432
1-(4-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064293
1-(4-chlorophenyl)-3-[(1S,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]iminobutan-1-one
CID 8025454
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
1-(3-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064647
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 966357
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)?
The IUPAC name of 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium) (CID 87892122) is 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium).
What is the SMILES notation for 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)?
The canonical SMILES for 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium) is CC(Cc1ccc(Cl)cc1)c1cccc(C(=O)[O-])c1C(=O)[O-].[NH3+]C(CO)C(O)c1ccc([N+](=O)[O-])cc1.[NH3+]C(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)?
The InChIKey is KVICHKUTIIOVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4.2C9H12N2O4/c1-10(9-11-5-7-12(18)8-6-11)13-3-2-4-14(16(19)20)15(13)17(21)22;2*10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h2-8,10H,9H2,1H3,(H,19,20)(H,21,22);2*1-4,8-9,12-13H,5,10H2.
What are the key properties of 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium)?
3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium) has a molecular weight of 743.17 g/mol, XLogP of -0.12, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)propan-2-yl]phthalate;bis([1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]azanium) is sourced from PubChem (CID 87892122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).