4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid

C24H28N2O12 — CID 90433166

IUPAC4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
SMILESCCCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC
InChIInChI=1S/C24H28N2O12/c1-3-4-8-36-20-12-16(24(29)30)18(26(33)34)14-22(20)38-10-7-5-6-9-37-21-13-17(25(31)32)15(23(27)28)11-19(21)35-2/h11-14H,3-10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyAMFMNVAKQIWRHO-UHFFFAOYSA-N
MW536.49 g/mol
LogP4.72
Rot. Bonds17

About 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid

4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid (PubChem CID 90433166) has the molecular formula C24H28N2O12 and a molecular weight of 536.49 g/mol. Its IUPAC name is 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
PubChem CID90433166
Molecular FormulaC24H28N2O12
Molecular Weight536.49 g/mol
Exact Mass536.16
IUPAC Name4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
SMILESCCCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC
InChIInChI=1S/C24H28N2O12/c1-3-4-8-36-20-12-16(24(29)30)18(26(33)34)14-22(20)38-10-7-5-6-9-37-21-13-17(25(31)32)15(23(27)28)11-19(21)35-2/h11-14H,3-10H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyAMFMNVAKQIWRHO-UHFFFAOYSA-N
XLogP4.72
TPSA197.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-amino-2-nitro-4-octoxybenzoic acid
CID 22131796
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid?
The IUPAC name of 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid (CID 90433166) is 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid.
What is the SMILES notation for 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid?
The canonical SMILES for 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid is CCCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.
What is the InChIKey of 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid?
The InChIKey is AMFMNVAKQIWRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O12/c1-3-4-8-36-20-12-16(24(29)30)18(26(33)34)14-22(20)38-10-7-5-6-9-37-21-13-17(25(31)32)15(23(27)28)11-19(21)35-2/h11-14H,3-10H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid?
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid has a molecular weight of 536.49 g/mol, XLogP of 4.72, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid is sourced from PubChem (CID 90433166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).