(E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid

C19H14Cl2O2 — CID 122696622

IUPAC(E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1CC2c3c(Cl)cccc3C1c1cccc(Cl)c12
InChIInChI=1S/C19H14Cl2O2/c20-14-5-1-3-11-17-10(7-8-16(22)23)9-13(18(11)14)19-12(17)4-2-6-15(19)21/h1-8,10,13,17H,9H2,(H,22,23)/b8-7+
InChIKeyMRTYMSDCAIDJAD-BQYQJAHWSA-N
MW345.23 g/mol
LogP5.23
Rot. Bonds2

About (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid

(E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid (PubChem CID 122696622) has the molecular formula C19H14Cl2O2 and a molecular weight of 345.23 g/mol. Its IUPAC name is (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid
PubChem CID122696622
Molecular FormulaC19H14Cl2O2
Molecular Weight345.23 g/mol
Exact Mass344.04
IUPAC Name(E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1CC2c3c(Cl)cccc3C1c1cccc(Cl)c12
InChIInChI=1S/C19H14Cl2O2/c20-14-5-1-3-11-17-10(7-8-16(22)23)9-13(18(11)14)19-12(17)4-2-6-15(19)21/h1-8,10,13,17H,9H2,(H,22,23)/b8-7+
InChIKeyMRTYMSDCAIDJAD-BQYQJAHWSA-N
XLogP5.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.23
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid with MolForge

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Related Compounds

(2E)-3-{4-[3-(adamantan-1-yl)-4-fluorophenyl]-3-chlorophenyl}prop-2-enoic acid
CID 25023779
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1-fluoro-4-methyl-3,4-dihydronaphthalen-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 155071598
ethyl (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoate
CID 124082193
ethyl (Z)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoate
CID 124082194
(E)-3-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621434
(E)-3-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621842
(E)-3-[2-chloro-6-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621862
(E)-3-[2-chloro-6-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621872
(E)-3-[3-chloro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622265
(E)-3-[3-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622267
3-[6-Chloro-2'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]prop-2-enoic acid
CID 165343969
3-[6-Chloro-4'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]prop-2-enoic acid
CID 165344180

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid (CID 122696622) is (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid is O=C(O)/C=C/C1CC2c3c(Cl)cccc3C1c1cccc(Cl)c12.
What is the InChIKey of (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid?
The InChIKey is MRTYMSDCAIDJAD-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H14Cl2O2/c20-14-5-1-3-11-17-10(7-8-16(22)23)9-13(18(11)14)19-12(17)4-2-6-15(19)21/h1-8,10,13,17H,9H2,(H,22,23)/b8-7+.
What are the key properties of (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid?
(E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid has a molecular weight of 345.23 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)prop-2-enoic acid is sourced from PubChem (CID 122696622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).