2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

C40H38Cl2N2O8 — CID 68720996

IUPAC2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESC=CCOc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.CC(C)Oc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C20H20ClNO4.C20H18ClNO4/c1-12(2)26-17-15(8-5-9-16(17)21)18(23)22-20(19(24)25)10-13-6-3-4-7-14(13)11-20;1-2-10-26-17-15(8-5-9-16(17)21)18(23)22-20(19(24)25)11-13-6-3-4-7-14(13)12-20/h3-9,12H,10-11H2,1-2H3,(H,22,23)(H,24,25);2-9H,1,10-12H2,(H,22,23)(H,24,25)
InChIKeyRJUCALTXDUKNSK-UHFFFAOYSA-N
MW745.66 g/mol
LogP6.74
Rot. Bonds11

About 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 68720996) has the molecular formula C40H38Cl2N2O8 and a molecular weight of 745.66 g/mol. Its IUPAC name is 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID68720996
Molecular FormulaC40H38Cl2N2O8
Molecular Weight745.66 g/mol
Exact Mass744.20
IUPAC Name2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESC=CCOc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.CC(C)Oc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C20H20ClNO4.C20H18ClNO4/c1-12(2)26-17-15(8-5-9-16(17)21)18(23)22-20(19(24)25)10-13-6-3-4-7-14(13)11-20;1-2-10-26-17-15(8-5-9-16(17)21)18(23)22-20(19(24)25)11-13-6-3-4-7-14(13)12-20/h3-9,12H,10-11H2,1-2H3,(H,22,23)(H,24,25);2-9H,1,10-12H2,(H,22,23)(H,24,25)
InChIKeyRJUCALTXDUKNSK-UHFFFAOYSA-N
XLogP6.74
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.66
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (CID 68720996) is 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is C=CCOc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.CC(C)Oc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is RJUCALTXDUKNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4.C20H18ClNO4/c1-12(2)26-17-15(8-5-9-16(17)21)18(23)22-20(19(24)25)10-13-6-3-4-7-14(13)11-20;1-2-10-26-17-15(8-5-9-16(17)21)18(23)22-20(19(24)25)11-13-6-3-4-7-14(13)12-20/h3-9,12H,10-11H2,1-2H3,(H,22,23)(H,24,25);2-9H,1,10-12H2,(H,22,23)(H,24,25).
What are the key properties of 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 745.66 g/mol, XLogP of 6.74, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 68720996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).