2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal

C23H25ClO3 — CID 166999085

IUPAC2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CCc2c(C)cc(OCc3ccccc3Cl)c(C)c2C1OC
InChIInChI=1S/C23H25ClO3/c1-14-11-21(27-13-17-7-5-6-8-20(17)24)16(3)22-18(14)9-10-19(15(2)12-25)23(22)26-4/h5-8,11-12,19,23H,2,9-10,13H2,1,3-4H3/t19-,23?/m0/s1
InChIKeyYHOACNAQCWEOQC-HSTJUUNISA-N
MW384.90 g/mol
LogP5.54
Rot. Bonds6

About 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal

2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal (PubChem CID 166999085) has the molecular formula C23H25ClO3 and a molecular weight of 384.90 g/mol. Its IUPAC name is 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal
PubChem CID166999085
Molecular FormulaC23H25ClO3
Molecular Weight384.90 g/mol
Exact Mass384.15
IUPAC Name2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CCc2c(C)cc(OCc3ccccc3Cl)c(C)c2C1OC
InChIInChI=1S/C23H25ClO3/c1-14-11-21(27-13-17-7-5-6-8-20(17)24)16(3)22-18(14)9-10-19(15(2)12-25)23(22)26-4/h5-8,11-12,19,23H,2,9-10,13H2,1,3-4H3/t19-,23?/m0/s1
InChIKeyYHOACNAQCWEOQC-HSTJUUNISA-N
XLogP5.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.90
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-7-[(2,6-dichlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalene
CID 146608786
3-benzylsulfanyl-2-[(1R)-7-[(2-bromophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanal
CID 166999094
[(1R)-2-[1-(dimethylamino)propan-2-yl]-7-[(2-fluorophenyl)methoxy]-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl] formate
CID 166998846
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223
(3aS)-8-[(2-iodophenyl)methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 137409979
(3aS,9bR)-8-[(2-bromophenyl)methoxy]-3-(methoxymethyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 137409914
1-[4-[(2-chlorophenyl)methoxy]-3-methylphenyl]-3-methoxypropan-1-one
CID 82051624
4-[(2-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 7780134
2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 693298
2-[(2-chlorophenyl)methoxy]-5-methylaniline
CID 39350494
4-[(2-chlorophenyl)methoxy]-3,5-dimethoxybenzaldehyde
CID 580684
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-methylmethanamine
CID 23908591

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal?
The IUPAC name of 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal (CID 166999085) is 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal.
What is the SMILES notation for 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal?
The canonical SMILES for 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal is C=C(C=O)[C@@H]1CCc2c(C)cc(OCc3ccccc3Cl)c(C)c2C1OC.
What is the InChIKey of 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal?
The InChIKey is YHOACNAQCWEOQC-HSTJUUNISA-N. The full InChI is InChI=1S/C23H25ClO3/c1-14-11-21(27-13-17-7-5-6-8-20(17)24)16(3)22-18(14)9-10-19(15(2)12-25)23(22)26-4/h5-8,11-12,19,23H,2,9-10,13H2,1,3-4H3/t19-,23?/m0/s1.
What are the key properties of 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal?
2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal has a molecular weight of 384.90 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-[(2-chlorophenyl)methoxy]-1-methoxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enal is sourced from PubChem (CID 166999085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).