(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one

C29H24O4 — CID 134938886

IUPAC(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc2c(c1)OC(=O)[C@@H](c1ccccc1)[C@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H24O4/c1-31-24-16-17-25-26(18-24)33-29(30)28(21-10-6-3-7-11-21)27(25)22-12-14-23(15-13-22)32-19-20-8-4-2-5-9-20/h2-18,27-28H,19H2,1H3/t27-,28-/m0/s1
InChIKeyYUMAEMRTORRDQN-NSOVKSMOSA-N
MW436.51 g/mol
LogP6.11
Rot. Bonds6

About (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one

(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 134938886) has the molecular formula C29H24O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
PubChem CID134938886
Molecular FormulaC29H24O4
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc2c(c1)OC(=O)[C@@H](c1ccccc1)[C@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H24O4/c1-31-24-16-17-25-26(18-24)33-29(30)28(21-10-6-3-7-11-21)27(25)22-12-14-23(15-13-22)32-19-20-8-4-2-5-9-20/h2-18,27-28H,19H2,1H3/t27-,28-/m0/s1
InChIKeyYUMAEMRTORRDQN-NSOVKSMOSA-N
XLogP6.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenol
CID 18355593
(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene
CID 102036173
(3R,4S)-4-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-ol
CID 132544352
4-[4-(4-chlorobutoxy)phenyl]-3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 18355547
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one
CID 10636790
tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenyl-3,4-dihydrochromen-4-yl)methyl]phenyl]prop-2-enoate
CID 75253352
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
CID 18800928
(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one
CID 127031316
(3S,4S)-4-[4-(2-bromoethoxy)phenyl]-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromene
CID 3079012
3-(3-methoxyphenyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 11842579

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one (CID 134938886) is (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one is COc1ccc2c(c1)OC(=O)[C@@H](c1ccccc1)[C@H]2c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is YUMAEMRTORRDQN-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H24O4/c1-31-24-16-17-25-26(18-24)33-29(30)28(21-10-6-3-7-11-21)27(25)22-12-14-23(15-13-22)32-19-20-8-4-2-5-9-20/h2-18,27-28H,19H2,1H3/t27-,28-/m0/s1.
What are the key properties of (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one?
(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 436.51 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 134938886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).