2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid

C25H29N5O5 — CID 150515916

IUPAC2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid
SMILESCCCCCCCOc1ccc(C(=O)c2c(C(=O)O)ccc3c2OC(N)(c2nn[nH]n2)CC3)cc1
InChIInChI=1S/C25H29N5O5/c1-2-3-4-5-6-15-34-18-10-7-16(8-11-18)21(31)20-19(23(32)33)12-9-17-13-14-25(26,35-22(17)20)24-27-29-30-28-24/h7-12H,2-6,13-15,26H2,1H3,(H,32,33)(H,27,28,29,30)
InChIKeyIAUVFAWOACCBQZ-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.61
Rot. Bonds11

About 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid

2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid (PubChem CID 150515916) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid.

Molecular Properties

Compound Name2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid
PubChem CID150515916
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid
SMILESCCCCCCCOc1ccc(C(=O)c2c(C(=O)O)ccc3c2OC(N)(c2nn[nH]n2)CC3)cc1
InChIInChI=1S/C25H29N5O5/c1-2-3-4-5-6-15-34-18-10-7-16(8-11-18)21(31)20-19(23(32)33)12-9-17-13-14-25(26,35-22(17)20)24-27-29-30-28-24/h7-12H,2-6,13-15,26H2,1H3,(H,32,33)(H,27,28,29,30)
InChIKeyIAUVFAWOACCBQZ-UHFFFAOYSA-N
XLogP3.61
TPSA153.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone
CID 151977503
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
CID 154033503
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone
CID 67659510
ethane;4-octoxybenzoic acid
CID 144740890
3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid
CID 152633950
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
4-hydroxy-1-(4-pentoxybenzoyl)piperidine-4-carboxylic acid
CID 119251411
2-octadecoxyterephthalic acid
CID 142668937
2-(4-decoxyphenyl)benzoic acid
CID 19898368
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-octoxy-N-[2-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 14884523
4-hexoxybenzenecarbothioic S-acid
CID 54321336

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid?
The IUPAC name of 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid (CID 150515916) is 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid.
What is the SMILES notation for 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid?
The canonical SMILES for 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid is CCCCCCCOc1ccc(C(=O)c2c(C(=O)O)ccc3c2OC(N)(c2nn[nH]n2)CC3)cc1.
What is the InChIKey of 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid?
The InChIKey is IAUVFAWOACCBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-2-3-4-5-6-15-34-18-10-7-16(8-11-18)21(31)20-19(23(32)33)12-9-17-13-14-25(26,35-22(17)20)24-27-29-30-28-24/h7-12H,2-6,13-15,26H2,1H3,(H,32,33)(H,27,28,29,30).
What are the key properties of 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid?
2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid is sourced from PubChem (CID 150515916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).