2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium

C20H23N2O7U- — CID 163991939

IUPAC2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
SMILESCOc1cc(C(=O)O)c(N)cc1OCCCCCOc1[c-]cc(C(=O)O)c(N)c1.[U]
InChIInChI=1S/C20H23N2O7.U/c1-27-17-10-14(20(25)26)16(22)11-18(17)29-8-4-2-3-7-28-12-5-6-13(19(23)24)15(21)9-12;/h6,9-11H,2-4,7-8,21-22H2,1H3,(H,23,24)(H,25,26);/q-1;
InChIKeyINEYYHOOMPILAL-UHFFFAOYSA-N
MW641.44 g/mol
LogP2.68
Rot. Bonds11

About 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium

2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium (PubChem CID 163991939) has the molecular formula C20H23N2O7U- and a molecular weight of 641.44 g/mol. Its IUPAC name is 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium.

Molecular Properties

Compound Name2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
PubChem CID163991939
Molecular FormulaC20H23N2O7U-
Molecular Weight641.44 g/mol
Exact Mass641.20
IUPAC Name2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
SMILESCOc1cc(C(=O)O)c(N)cc1OCCCCCOc1[c-]cc(C(=O)O)c(N)c1.[U]
InChIInChI=1S/C20H23N2O7.U/c1-27-17-10-14(20(25)26)16(22)11-18(17)29-8-4-2-3-7-28-12-5-6-13(19(23)24)15(21)9-12;/h6,9-11H,2-4,7-8,21-22H2,1H3,(H,23,24)(H,25,26);/q-1;
InChIKeyINEYYHOOMPILAL-UHFFFAOYSA-N
XLogP2.68
TPSA154.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.44
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 43380063
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CID 130345860
2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid
CID 131977348
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2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
1-[2-amino-5-methoxy-4-(2-methoxyethoxy)phenyl]ethanone
CID 10823895
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
4-(4,5-diamino-2-methoxyphenoxy)butane-1-sulfonic acid
CID 20545463

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium?
The IUPAC name of 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium (CID 163991939) is 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium.
What is the SMILES notation for 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium?
The canonical SMILES for 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium is COc1cc(C(=O)O)c(N)cc1OCCCCCOc1[c-]cc(C(=O)O)c(N)c1.[U].
What is the InChIKey of 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium?
The InChIKey is INEYYHOOMPILAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O7.U/c1-27-17-10-14(20(25)26)16(22)11-18(17)29-8-4-2-3-7-28-12-5-6-13(19(23)24)15(21)9-12;/h6,9-11H,2-4,7-8,21-22H2,1H3,(H,23,24)(H,25,26);/q-1;.
What are the key properties of 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium?
2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium has a molecular weight of 641.44 g/mol, XLogP of 2.68, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium is sourced from PubChem (CID 163991939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).