[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate

C25H29NO4 — CID 58934318

IUPAC[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C)C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1=O
InChIInChI=1S/C25H29NO4/c1-16(27)30-22-12-9-18(8-11-21(22)28)26(6)23(29)17-7-10-19-20(15-17)25(4,5)14-13-24(19,2)3/h7-12,15H,13-14H2,1-6H3
InChIKeyKIGOPVSCPONCQK-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.60
Rot. Bonds3

About [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate

[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate (PubChem CID 58934318) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate.

Molecular Properties

Compound Name[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate
PubChem CID58934318
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C)C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1=O
InChIInChI=1S/C25H29NO4/c1-16(27)30-22-12-9-18(8-11-21(22)28)26(6)23(29)17-7-10-19-20(15-17)25(4,5)14-13-24(19,2)3/h7-12,15H,13-14H2,1-6H3
InChIKeyKIGOPVSCPONCQK-UHFFFAOYSA-N
XLogP4.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate
CID 70411359
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
(3,4-diacetyloxy-5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl) acetate
CID 10927765
4-acetyloxy-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)naphthalene-2-carboxylic acid
CID 19837482
4-[propan-2-yl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
CID 10338873
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
3-bromo-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzamide
CID 62001887
(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 71339719
2-chloro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-1-one
CID 116525782
(2E,4E,6Z)-4-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
CID 88701368
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate
CID 70214605
methyl 4-(8-methoxy-5,5,8-trimethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 54559623

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate?
The IUPAC name of [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate (CID 58934318) is [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate.
What is the SMILES notation for [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate?
The canonical SMILES for [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate is CC(=O)Oc1ccc(N(C)C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1=O.
What is the InChIKey of [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate?
The InChIKey is KIGOPVSCPONCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-16(27)30-22-12-9-18(8-11-21(22)28)26(6)23(29)17-7-10-19-20(15-17)25(4,5)14-13-24(19,2)3/h7-12,15H,13-14H2,1-6H3.
What are the key properties of [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate?
[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate has a molecular weight of 407.51 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] acetate is sourced from PubChem (CID 58934318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).