(3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene

C26H27BrO3 — CID 3079012

IUPAC(3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene
SMILESCOc1ccc2c(c1)OC(C)(C)[C@H](c1ccccc1)[C@H]2c1ccc(OCCBr)cc1
InChIInChI=1S/C26H27BrO3/c1-26(2)25(19-7-5-4-6-8-19)24(18-9-11-20(12-10-18)29-16-15-27)22-14-13-21(28-3)17-23(22)30-26/h4-14,17,24-25H,15-16H2,1-3H3/t24-,25+/m0/s1
InChIKeyRAXILLWCRCHLGT-LOSJGSFVSA-N
MW467.40 g/mol
LogP6.56
Rot. Bonds6

About (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene

(3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene (PubChem CID 3079012) has the molecular formula C26H27BrO3 and a molecular weight of 467.40 g/mol. Its IUPAC name is (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene.

Molecular Properties

Compound Name(3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene
PubChem CID3079012
Molecular FormulaC26H27BrO3
Molecular Weight467.40 g/mol
Exact Mass466.11
IUPAC Name(3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene
SMILESCOc1ccc2c(c1)OC(C)(C)[C@H](c1ccccc1)[C@H]2c1ccc(OCCBr)cc1
InChIInChI=1S/C26H27BrO3/c1-26(2)25(19-7-5-4-6-8-19)24(18-9-11-20(12-10-18)29-16-15-27)22-14-13-21(28-3)17-23(22)30-26/h4-14,17,24-25H,15-16H2,1-3H3/t24-,25+/m0/s1
InChIKeyRAXILLWCRCHLGT-LOSJGSFVSA-N
XLogP6.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethanol
CID 21155263
1-[2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 24845436
1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride
CID 21154614
N-butyl-5-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]-N-methylpentanamide
CID 162677209
1-[2-[4-(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 57304704
(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
CID 134938886
(6aR,11aR)-3,8,9-trimethoxy-6,6-dimethyl-6a,11a-dihydroindeno[1,2-c]chromen-11-one
CID 42611874
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487
1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine
CID 3088987
(3S,4R)-4-(4-hexylphenyl)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromene
CID 21310038
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(4-methoxyphenoxy)butanamide
CID 132661086
N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
CID 18800928

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene?
The IUPAC name of (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene (CID 3079012) is (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene.
What is the SMILES notation for (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene?
The canonical SMILES for (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene is COc1ccc2c(c1)OC(C)(C)[C@H](c1ccccc1)[C@H]2c1ccc(OCCBr)cc1.
What is the InChIKey of (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene?
The InChIKey is RAXILLWCRCHLGT-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H27BrO3/c1-26(2)25(19-7-5-4-6-8-19)24(18-9-11-20(12-10-18)29-16-15-27)22-14-13-21(28-3)17-23(22)30-26/h4-14,17,24-25H,15-16H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene?
(3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene has a molecular weight of 467.40 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene is sourced from PubChem (CID 3079012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).