2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid

C20H20ClNO5 — CID 130227648

IUPAC2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
SMILESCC1(C)CCc2cc(C(C)(C(=O)O)c3cc(Cl)ccc3[N+](=O)[O-])ccc2O1
InChIInChI=1S/C20H20ClNO5/c1-19(2)9-8-12-10-13(4-7-17(12)27-19)20(3,18(23)24)15-11-14(21)5-6-16(15)22(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,23,24)
InChIKeyACKLEODBXHABOO-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.74
Rot. Bonds4

About 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid

2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid (PubChem CID 130227648) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
PubChem CID130227648
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid
SMILESCC1(C)CCc2cc(C(C)(C(=O)O)c3cc(Cl)ccc3[N+](=O)[O-])ccc2O1
InChIInChI=1S/C20H20ClNO5/c1-19(2)9-8-12-10-13(4-7-17(12)27-19)20(3,18(23)24)15-11-14(21)5-6-16(15)22(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,23,24)
InChIKeyACKLEODBXHABOO-UHFFFAOYSA-N
XLogP4.74
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-2-methylphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butan-2-one
CID 174210353
6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 11769444
5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid
CID 174210300
N-(2,2-dimethyl-3,4-dihydrochromen-6-yl)benzamide
CID 139221686
4-(5-chloro-1H-indol-2-yl)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]butanoic acid
CID 68677939
2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propan-2-ol
CID 84685961
3-(5-chloro-2-nitrophenoxy)-2,2-dimethyl-3-oxopropanoic acid
CID 54372218
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
2-(4-chloro-2-nitrophenyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 66749488
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
7-chloro-6-fluoro-2,2-dimethyl-3,4-dihydrochromene
CID 171787942
2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid
CID 117097203

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid?
The IUPAC name of 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid (CID 130227648) is 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid?
The canonical SMILES for 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid is CC1(C)CCc2cc(C(C)(C(=O)O)c3cc(Cl)ccc3[N+](=O)[O-])ccc2O1.
What is the InChIKey of 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid?
The InChIKey is ACKLEODBXHABOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-19(2)9-8-12-10-13(4-7-17(12)27-19)20(3,18(23)24)15-11-14(21)5-6-16(15)22(25)26/h4-7,10-11H,8-9H2,1-3H3,(H,23,24).
What are the key properties of 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid?
2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid has a molecular weight of 389.84 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenyl)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propanoic acid is sourced from PubChem (CID 130227648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).