2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate

C30H37NO3S — CID 143672650

IUPAC2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESC=C/C=C(\S)CC(=O)Nc1ccc(CCOC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)CC)cc1
InChIInChI=1S/C30H37NO3S/c1-6-8-24(35)20-27(32)31-23-12-9-21(10-13-23)15-18-34-28(33)22-11-14-25-26(19-22)29(3,4)16-17-30(25,5)7-2/h6,8-14,19,35H,1,7,15-18,20H2,2-5H3,(H,31,32)/b24-8-
InChIKeyOQVGFAGHQRVSRL-GYRAYZOKSA-N
MW491.70 g/mol
LogP7.15
Rot. Bonds9

About 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate

2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate (PubChem CID 143672650) has the molecular formula C30H37NO3S and a molecular weight of 491.70 g/mol. Its IUPAC name is 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate
PubChem CID143672650
Molecular FormulaC30H37NO3S
Molecular Weight491.70 g/mol
Exact Mass491.25
IUPAC Name2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate
SMILESC=C/C=C(\S)CC(=O)Nc1ccc(CCOC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)CC)cc1
InChIInChI=1S/C30H37NO3S/c1-6-8-24(35)20-27(32)31-23-12-9-21(10-13-23)15-18-34-28(33)22-11-14-25-26(19-22)29(3,4)16-17-30(25,5)7-2/h6,8-14,19,35H,1,7,15-18,20H2,2-5H3,(H,31,32)/b24-8-
InChIKeyOQVGFAGHQRVSRL-GYRAYZOKSA-N
XLogP7.15
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(pentanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224480
2-[4-(butanoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224486
2-[4-(propylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 24883342
2-[4-(propan-2-ylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224525
2-[4-(benzylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224543
2-[4-(cyclobutylcarbamoylamino)phenyl]ethyl 5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 59224491
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate
CID 18916167
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
propyl 4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 19220847
2-ethoxyethyl 4-(3-phenylpropanoylamino)benzoate
CID 19172803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate?
The IUPAC name of 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate (CID 143672650) is 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate?
The canonical SMILES for 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate is C=C/C=C(\S)CC(=O)Nc1ccc(CCOC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)CC)cc1.
What is the InChIKey of 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate?
The InChIKey is OQVGFAGHQRVSRL-GYRAYZOKSA-N. The full InChI is InChI=1S/C30H37NO3S/c1-6-8-24(35)20-27(32)31-23-12-9-21(10-13-23)15-18-34-28(33)22-11-14-25-26(19-22)29(3,4)16-17-30(25,5)7-2/h6,8-14,19,35H,1,7,15-18,20H2,2-5H3,(H,31,32)/b24-8-.
What are the key properties of 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate?
2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate has a molecular weight of 491.70 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3Z)-3-sulfanylhexa-3,5-dienoyl]amino]phenyl]ethyl 5-ethyl-5,8,8-trimethyl-6,7-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 143672650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).