(4-nitrophenyl) 4-amino-2-propoxybenzoate

C16H16N2O5 — CID 178094574

IUPAC(4-nitrophenyl) 4-amino-2-propoxybenzoate
SMILESCCCOc1cc(N)ccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5/c1-2-9-22-15-10-11(17)3-8-14(15)16(19)23-13-6-4-12(5-7-13)18(20)21/h3-8,10H,2,9,17H2,1H3
InChIKeyMDVPLQRHJRDQFN-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.18
Rot. Bonds6

About (4-nitrophenyl) 4-amino-2-propoxybenzoate

(4-nitrophenyl) 4-amino-2-propoxybenzoate (PubChem CID 178094574) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4-nitrophenyl) 4-amino-2-propoxybenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-amino-2-propoxybenzoate
PubChem CID178094574
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(4-nitrophenyl) 4-amino-2-propoxybenzoate
SMILESCCCOc1cc(N)ccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O5/c1-2-9-22-15-10-11(17)3-8-14(15)16(19)23-13-6-4-12(5-7-13)18(20)21/h3-8,10H,2,9,17H2,1H3
InChIKeyMDVPLQRHJRDQFN-UHFFFAOYSA-N
XLogP3.18
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N,4-N-dimethyl-2-pentoxybenzene-1,4-diamine;(4-nitrophenyl) 4-(4-aminobenzoyl)oxy-2-propoxybenzoate
CID 178094541
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
4-nitro-2,6-dipropoxyaniline
CID 54333696
[(2S)-2-(dimethylamino)-3-methylbutyl] 4-amino-2-propoxybenzoate
CID 59226348
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169
4-amino-2-nonoxybenzoic acid
CID 106954713

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-amino-2-propoxybenzoate?
The IUPAC name of (4-nitrophenyl) 4-amino-2-propoxybenzoate (CID 178094574) is (4-nitrophenyl) 4-amino-2-propoxybenzoate.
What is the SMILES notation for (4-nitrophenyl) 4-amino-2-propoxybenzoate?
The canonical SMILES for (4-nitrophenyl) 4-amino-2-propoxybenzoate is CCCOc1cc(N)ccc1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 4-amino-2-propoxybenzoate?
The InChIKey is MDVPLQRHJRDQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-2-9-22-15-10-11(17)3-8-14(15)16(19)23-13-6-4-12(5-7-13)18(20)21/h3-8,10H,2,9,17H2,1H3.
What are the key properties of (4-nitrophenyl) 4-amino-2-propoxybenzoate?
(4-nitrophenyl) 4-amino-2-propoxybenzoate has a molecular weight of 316.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-amino-2-propoxybenzoate is sourced from PubChem (CID 178094574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).