2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid

C39H41Cl4NO3 — CID 118145807

IUPAC2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid
SMILESC=c1c(/C(C)=C\C(C)(C)C)cc2c(c1CCCC)Oc1c(cc3c4c1CCCN4CCCC3)C=2c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C39H41Cl4NO3/c1-7-8-13-23-21(3)25(20(2)19-39(4,5)6)18-27-28(29-30(38(45)46)32(41)34(43)33(42)31(29)40)26-17-22-12-9-10-15-44-16-11-14-24(35(22)44)37(26)47-36(23)27/h17-19H,3,7-16H2,1-2,4-6H3,(H,45,46)/b20-19-
InChIKeyXBGZLVPZOSELFK-VXPUYCOJSA-N
MW713.57 g/mol
LogP10.64
Rot. Bonds6

About 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid

2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 118145807) has the molecular formula C39H41Cl4NO3 and a molecular weight of 713.57 g/mol. Its IUPAC name is 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID118145807
Molecular FormulaC39H41Cl4NO3
Molecular Weight713.57 g/mol
Exact Mass711.18
IUPAC Name2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid
SMILESC=c1c(/C(C)=C\C(C)(C)C)cc2c(c1CCCC)Oc1c(cc3c4c1CCCN4CCCC3)C=2c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C39H41Cl4NO3/c1-7-8-13-23-21(3)25(20(2)19-39(4,5)6)18-27-28(29-30(38(45)46)32(41)34(43)33(42)31(29)40)26-17-22-12-9-10-15-44-16-11-14-24(35(22)44)37(26)47-36(23)27/h17-19H,3,7-16H2,1-2,4-6H3,(H,45,46)/b20-19-
InChIKeyXBGZLVPZOSELFK-VXPUYCOJSA-N
XLogP10.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.57
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid (CID 118145807) is 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid is C=c1c(/C(C)=C\C(C)(C)C)cc2c(c1CCCC)Oc1c(cc3c4c1CCCN4CCCC3)C=2c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is XBGZLVPZOSELFK-VXPUYCOJSA-N. The full InChI is InChI=1S/C39H41Cl4NO3/c1-7-8-13-23-21(3)25(20(2)19-39(4,5)6)18-27-28(29-30(38(45)46)32(41)34(43)33(42)31(29)40)26-17-22-12-9-10-15-44-16-11-14-24(35(22)44)37(26)47-36(23)27/h17-19H,3,7-16H2,1-2,4-6H3,(H,45,46)/b20-19-.
What are the key properties of 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid?
2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 713.57 g/mol, XLogP of 10.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butyl-7-[(Z)-4,4-dimethylpent-2-en-2-yl]-6-methylidene-3-oxa-18-azapentacyclo[11.8.1.02,11.04,9.018,22]docosa-1(22),2(11),4,7,9,12-hexaen-10-yl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 118145807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).