3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate

C49H59Cl2N7O10 — CID 172949525

IUPAC3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
SMILESCC(C)Oc1ccc(C(=O)O)cc1Cl.CCOC(=O)[C@H]1CC[C@@H](Nc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)cc2)C1.CCOC(=O)[C@H]1CC[C@@H](Nc2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C24H27ClN4O4.C15H21N3O3.C10H11ClO3/c1-4-31-24(30)16-7-10-19(11-16)27-18-8-5-15(6-9-18)21-28-22(33-29-21)17-12-20(25)23(26-13-17)32-14(2)3;1-2-21-15(19)11-5-8-13(9-11)17-12-6-3-10(4-7-12)14(16)18-20;1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h5-6,8-9,12-14,16,19,27H,4,7,10-11H2,1-3H3;3-4,6-7,11,13,17,20H,2,5,8-9H2,1H3,(H2,16,18);3-6H,1-2H3,(H,12,13)/t16-,19+;11-,13+;/m00./s1
InChIKeyDIHOCWMUJPVUAD-CUXRAIRTSA-N
MW976.96 g/mol
LogP10.13
Rot. Bonds16

About 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate

3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate (PubChem CID 172949525) has the molecular formula C49H59Cl2N7O10 and a molecular weight of 976.96 g/mol. Its IUPAC name is 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
PubChem CID172949525
Molecular FormulaC49H59Cl2N7O10
Molecular Weight976.96 g/mol
Exact Mass975.37
IUPAC Name3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate
SMILESCC(C)Oc1ccc(C(=O)O)cc1Cl.CCOC(=O)[C@H]1CC[C@@H](Nc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)cc2)C1.CCOC(=O)[C@H]1CC[C@@H](Nc2ccc(/C(N)=N/O)cc2)C1
InChIInChI=1S/C24H27ClN4O4.C15H21N3O3.C10H11ClO3/c1-4-31-24(30)16-7-10-19(11-16)27-18-8-5-15(6-9-18)21-28-22(33-29-21)17-12-20(25)23(26-13-17)32-14(2)3;1-2-21-15(19)11-5-8-13(9-11)17-12-6-3-10(4-7-12)14(16)18-20;1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h5-6,8-9,12-14,16,19,27H,4,7,10-11H2,1-3H3;3-4,6-7,11,13,17,20H,2,5,8-9H2,1H3,(H2,16,18);3-6H,1-2H3,(H,12,13)/t16-,19+;11-,13+;/m00./s1
InChIKeyDIHOCWMUJPVUAD-CUXRAIRTSA-N
XLogP10.13
TPSA242.84 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.96
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate?
The IUPAC name of 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate (CID 172949525) is 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate.
What is the SMILES notation for 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate?
The canonical SMILES for 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate is CC(C)Oc1ccc(C(=O)O)cc1Cl.CCOC(=O)[C@H]1CC[C@@H](Nc2ccc(-c3noc(-c4cnc(OC(C)C)c(Cl)c4)n3)cc2)C1.CCOC(=O)[C@H]1CC[C@@H](Nc2ccc(/C(N)=N/O)cc2)C1.
What is the InChIKey of 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate?
The InChIKey is DIHOCWMUJPVUAD-CUXRAIRTSA-N. The full InChI is InChI=1S/C24H27ClN4O4.C15H21N3O3.C10H11ClO3/c1-4-31-24(30)16-7-10-19(11-16)27-18-8-5-15(6-9-18)21-28-22(33-29-21)17-12-20(25)23(26-13-17)32-14(2)3;1-2-21-15(19)11-5-8-13(9-11)17-12-6-3-10(4-7-12)14(16)18-20;1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h5-6,8-9,12-14,16,19,27H,4,7,10-11H2,1-3H3;3-4,6-7,11,13,17,20H,2,5,8-9H2,1H3,(H2,16,18);3-6H,1-2H3,(H,12,13)/t16-,19+;11-,13+;/m00./s1.
What are the key properties of 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate?
3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate has a molecular weight of 976.96 g/mol, XLogP of 10.13, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propan-2-yloxybenzoic acid;cis-ethyl (1S,3R)-3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]anilino]cyclopentane-1-carboxylate;cis-ethyl (1S,3R)-3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]cyclopentane-1-carboxylate is sourced from PubChem (CID 172949525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).