(2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid

C42H43NO5 — CID 161367008

IUPAC(2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid
SMILESCC(=C/C(=O)Nc1ccc(C(=O)O)cc1)/C=C1\CCCc2ccccc21.CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIInChI=1S/C22H21NO3.C20H22O2/c1-15(13-18-7-4-6-16-5-2-3-8-20(16)18)14-21(24)23-19-11-9-17(10-12-19)22(25)26;1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h2-3,5,8-14H,4,6-7H2,1H3,(H,23,24)(H,25,26);3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b15-14-,18-13+;8-5-,15-7-,16-14+,18-13+
InChIKeyVPYDJQSKPZYKBH-VVMKWMBGSA-N
MW641.81 g/mol
LogP9.63
Rot. Bonds8

About (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid

(2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid (PubChem CID 161367008) has the molecular formula C42H43NO5 and a molecular weight of 641.81 g/mol. Its IUPAC name is (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name(2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid
PubChem CID161367008
Molecular FormulaC42H43NO5
Molecular Weight641.81 g/mol
Exact Mass641.31
IUPAC Name(2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid
SMILESCC(=C/C(=O)Nc1ccc(C(=O)O)cc1)/C=C1\CCCc2ccccc21.CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21
InChIInChI=1S/C22H21NO3.C20H22O2/c1-15(13-18-7-4-6-16-5-2-3-8-20(16)18)14-21(24)23-19-11-9-17(10-12-19)22(25)26;1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h2-3,5,8-14H,4,6-7H2,1H3,(H,23,24)(H,25,26);3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b15-14-,18-13+;8-5-,15-7-,16-14+,18-13+
InChIKeyVPYDJQSKPZYKBH-VVMKWMBGSA-N
XLogP9.63
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[3-methyl-4-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)but-2-enoyl]amino]benzoic acid
CID 72598603
(2E,4E,6E,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid
CID 11580392
(1E)-1-(3,4-dihydro-2H-naphthalen-1-ylidene)propan-2-one
CID 142003176
(2E,4E,6Z,8E)-3,7-dimethyl-8-(2H-naphthalen-1-ylidene)octa-2,4,6-trienoic acid
CID 156613619
(2E,4E,6E,8E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid
CID 10086191
(2E,4E)-3,7-dimethyl-8-(3-methyl-2-propan-2-ylcyclohex-2-en-1-ylidene)octa-2,4,6-trienoic acid
CID 173469610
3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 54052728
2-(7-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)-N-phenylacetamide
CID 54411867
(2E,4E,6Z)-7-(3,4-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 102164773
(2E,4E,6E,8E)-N-(4-aminophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434925
4-[(2E)-2-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinyl]benzoic acid
CID 9013002
(2E,4E,6E,8E)-8-cyclohex-2-en-1-ylidene-3,7-dimethylocta-2,4,6-trienoic acid
CID 10681749

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid?
The IUPAC name of (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid (CID 161367008) is (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid.
What is the SMILES notation for (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid?
The canonical SMILES for (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid is CC(=C/C(=O)Nc1ccc(C(=O)O)cc1)/C=C1\CCCc2ccccc21.CC(=C/C=C\C(C)=C\C(=O)O)/C=C1\CCCc2ccccc21.
What is the InChIKey of (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid?
The InChIKey is VPYDJQSKPZYKBH-VVMKWMBGSA-N. The full InChI is InChI=1S/C22H21NO3.C20H22O2/c1-15(13-18-7-4-6-16-5-2-3-8-20(16)18)14-21(24)23-19-11-9-17(10-12-19)22(25)26;1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h2-3,5,8-14H,4,6-7H2,1H3,(H,23,24)(H,25,26);3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b15-14-,18-13+;8-5-,15-7-,16-14+,18-13+.
What are the key properties of (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid?
(2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid has a molecular weight of 641.81 g/mol, XLogP of 9.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z,8E)-8-(3,4-dihydro-2H-naphthalen-1-ylidene)-3,7-dimethylocta-2,4,6-trienoic acid;4-[[(Z,4E)-4-(3,4-dihydro-2H-naphthalen-1-ylidene)-3-methylbut-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 161367008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).