3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid

C32H39Cl2FN3O11P — CID 70137333

IUPAC3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CC1(C)CON(Cc2ccccc2Cl)C1=O.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C17H17ClFNO4.C12H14ClNO2.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;3-6H,7-8H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyXBWSWVHMYAWRHA-UHFFFAOYSA-N
MW762.55 g/mol
LogP6.01
Rot. Bonds9

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid (PubChem CID 70137333) has the molecular formula C32H39Cl2FN3O11P and a molecular weight of 762.55 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid
PubChem CID70137333
Molecular FormulaC32H39Cl2FN3O11P
Molecular Weight762.55 g/mol
Exact Mass761.17
IUPAC Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CC1(C)CON(Cc2ccccc2Cl)C1=O.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C17H17ClFNO4.C12H14ClNO2.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;3-6H,7-8H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyXBWSWVHMYAWRHA-UHFFFAOYSA-N
XLogP6.01
TPSA192.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.55
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid (CID 70137333) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CC1(C)CON(Cc2ccccc2Cl)C1=O.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid?
The InChIKey is XBWSWVHMYAWRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C12H14ClNO2.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;3-6H,7-8H2,1-2H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid?
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid has a molecular weight of 762.55 g/mol, XLogP of 6.01, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70137333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).