1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane

C35H47Cl — CID 144557532

IUPAC1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane
SMILESC=C(CCl)c1ccc(C(=C)/C(=C/CCCC)C2=CCCC=C2C)c2ccccc12.CCCCCCC
InChIInChI=1S/C28H31Cl.C7H16/c1-5-6-7-14-25(23-13-9-8-12-20(23)2)22(4)26-18-17-24(21(3)19-29)27-15-10-11-16-28(26)27;1-3-5-7-6-4-2/h10-18H,3-9,19H2,1-2H3;3-7H2,1-2H3/b25-14-;
InChIKeyNGHHGCQTLISLAE-DNFJTNLYSA-N
MW503.21 g/mol
LogP11.86
Rot. Bonds12

About 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane

1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane (PubChem CID 144557532) has the molecular formula C35H47Cl and a molecular weight of 503.21 g/mol. Its IUPAC name is 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane.

Molecular Properties

Compound Name1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane
PubChem CID144557532
Molecular FormulaC35H47Cl
Molecular Weight503.21 g/mol
Exact Mass502.34
IUPAC Name1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane
SMILESC=C(CCl)c1ccc(C(=C)/C(=C/CCCC)C2=CCCC=C2C)c2ccccc12.CCCCCCC
InChIInChI=1S/C28H31Cl.C7H16/c1-5-6-7-14-25(23-13-9-8-12-20(23)2)22(4)26-18-17-24(21(3)19-29)27-15-10-11-16-28(26)27;1-3-5-7-6-4-2/h10-18H,3-9,19H2,1-2H3;3-7H2,1-2H3/b25-14-;
InChIKeyNGHHGCQTLISLAE-DNFJTNLYSA-N
XLogP11.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.21
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(E)-oct-3-en-3-yl]cyclohexa-1,3-diene
CID 143644064
2-methylidene-3-phenylpentadec-3-enoic acid
CID 173433736
1-oct-2-en-2-ylnaphthalene
CID 71332649
1-(1,1-diphenylhex-1-en-2-yl)-4-[4-(1,1-diphenyloct-1-en-2-yl)naphthalen-1-yl]naphthalene
CID 91292867
1-[(E)-dec-5-en-5-yl]naphthalene
CID 14452097
heptane;phenanthrene
CID 157482146
decane;sulfane;toluene
CID 157105742
3-ethenyl-1-hexylindole
CID 141093384
2-[(3E,5Z)-5-ethylidene-4-methylocta-1,3-dien-3-yl]-3-methylcyclohexa-1,3-diene
CID 142463304
1-chlorooct-1-enylsulfanylbenzene
CID 73098028
1-N,1-N'-dibenzyloct-1-ene-1,1-diamine
CID 139931030
1-(4-methylnaphthalen-1-yl)heptan-1-ol
CID 114753428

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane?
The IUPAC name of 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane (CID 144557532) is 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane.
What is the SMILES notation for 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane?
The canonical SMILES for 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane is C=C(CCl)c1ccc(C(=C)/C(=C/CCCC)C2=CCCC=C2C)c2ccccc12.CCCCCCC.
What is the InChIKey of 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane?
The InChIKey is NGHHGCQTLISLAE-DNFJTNLYSA-N. The full InChI is InChI=1S/C28H31Cl.C7H16/c1-5-6-7-14-25(23-13-9-8-12-20(23)2)22(4)26-18-17-24(21(3)19-29)27-15-10-11-16-28(26)27;1-3-5-7-6-4-2/h10-18H,3-9,19H2,1-2H3;3-7H2,1-2H3/b25-14-;.
What are the key properties of 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane?
1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane has a molecular weight of 503.21 g/mol, XLogP of 11.86, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-en-2-yl)-4-[(3Z)-3-(6-methylcyclohexa-1,5-dien-1-yl)octa-1,3-dien-2-yl]naphthalene;heptane is sourced from PubChem (CID 144557532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).